(4-butoxyphenyl) 4-propoxybenzoate;(4-cyanophenyl) 2,4-dimethoxy-5-methylbenzoate;(4-cyanophenyl) 2,5-dimethoxy-4-propoxybenzoate;(4-cyanophenyl) 4-ethoxy-2,5-dimethoxybenzoate;(3-cyanophenyl) 2,4,5-trimethoxybenzoate;(4-ethynylphenyl) 2,4,5-trimethoxybenzoate;(4-hexoxyphenyl) 4-methoxybenzoate;(4-methoxyphenyl) 4-hexoxybenzoate;(4-propanoyloxyphenyl) 2,4-dimethoxybenzoate;(4-propan-2-yloxyphenyl) 4-propoxybenzoate

C186H194N4O46 — CID 158197082

IUPAC(4-butoxyphenyl) 4-propoxybenzoate;(4-cyanophenyl) 2,4-dimethoxy-5-methylbenzoate;(4-cyanophenyl) 2,5-dimethoxy-4-propoxybenzoate;(4-cyanophenyl) 4-ethoxy-2,5-dimethoxybenzoate;(3-cyanophenyl) 2,4,5-trimethoxybenzoate;(4-ethynylphenyl) 2,4,5-trimethoxybenzoate;(4-hexoxyphenyl) 4-methoxybenzoate;(4-methoxyphenyl) 4-hexoxybenzoate;(4-propanoyloxyphenyl) 2,4-dimethoxybenzoate;(4-propan-2-yloxyphenyl) 4-propoxybenzoate
SMILESC#Cc1ccc(OC(=O)c2cc(OC)c(OC)cc2OC)cc1.CCC(=O)Oc1ccc(OC(=O)c2ccc(OC)cc2OC)cc1.CCCCCCOc1ccc(C(=O)Oc2ccc(OC)cc2)cc1.CCCCCCOc1ccc(OC(=O)c2ccc(OC)cc2)cc1.CCCCOc1ccc(OC(=O)c2ccc(OCCC)cc2)cc1.CCCOc1cc(OC)c(C(=O)Oc2ccc(C#N)cc2)cc1OC.CCCOc1ccc(C(=O)Oc2ccc(OC(C)C)cc2)cc1.CCOc1cc(OC)c(C(=O)Oc2ccc(C#N)cc2)cc1OC.COc1cc(OC)c(C(=O)Oc2ccc(C#N)cc2)cc1C.COc1cc(OC)c(C(=O)Oc2cccc(C#N)c2)cc1OC
InChIInChI=1S/3C20H24O4.C19H19NO5.C19H22O4.C18H17NO5.C18H18O6.C18H16O5.C17H15NO5.C17H15NO4/c1-3-4-5-6-15-23-18-9-7-16(8-10-18)20(21)24-19-13-11-17(22-2)12-14-19;1-3-4-5-6-15-23-18-11-13-19(14-12-18)24-20(21)16-7-9-17(22-2)10-8-16;1-3-5-15-23-18-10-12-19(13-11-18)24-20(21)16-6-8-17(9-7-16)22-14-4-2;1-4-9-24-18-11-16(22-2)15(10-17(18)23-3)19(21)25-14-7-5-13(12-20)6-8-14;1-4-13-21-16-7-5-15(6-8-16)19(20)23-18-11-9-17(10-12-18)22-14(2)3;1-4-23-17-10-15(21-2)14(9-16(17)22-3)18(20)24-13-7-5-12(11-19)6-8-13;1-4-17(19)23-12-5-7-13(8-6-12)24-18(20)15-10-9-14(21-2)11-16(15)22-3;1-5-12-6-8-13(9-7-12)23-18(19)14-10-16(21-3)17(22-4)11-15(14)20-2;1-20-14-9-16(22-3)15(21-2)8-13(14)17(19)23-12-6-4-5-11(7-12)10-18;1-11-8-14(16(21-3)9-15(11)20-2)17(19)22-13-6-4-12(10-18)5-7-13/h2*7-14H,3-6,15H2,1-2H3;6-13H,3-5,14-15H2,1-2H3;5-8,10-11H,4,9H2,1-3H3;5-12,14H,4,13H2,1-3H3;5-10H,4H2,1-3H3;5-11H,4H2,1-3H3;1,6-11H,2-4H3;4-9H,1-3H3;4-9H,1-3H3
InChIKeyGALVJCHKLQEUSZ-UHFFFAOYSA-N
MW3221.58 g/mol
LogP37.94
Rot. Bonds67

About (4-butoxyphenyl) 4-propoxybenzoate;(4-cyanophenyl) 2,4-dimethoxy-5-methylbenzoate;(4-cyanophenyl) 2,5-dimethoxy-4-propoxybenzoate;(4-cyanophenyl) 4-ethoxy-2,5-dimethoxybenzoate;(3-cyanophenyl) 2,4,5-trimethoxybenzoate;(4-ethynylphenyl) 2,4,5-trimethoxybenzoate;(4-hexoxyphenyl) 4-methoxybenzoate;(4-methoxyphenyl) 4-hexoxybenzoate;(4-propanoyloxyphenyl) 2,4-dimethoxybenzoate;(4-propan-2-yloxyphenyl) 4-propoxybenzoate

(4-butoxyphenyl) 4-propoxybenzoate;(4-cyanophenyl) 2,4-dimethoxy-5-methylbenzoate;(4-cyanophenyl) 2,5-dimethoxy-4-propoxybenzoate;(4-cyanophenyl) 4-ethoxy-2,5-dimethoxybenzoate;(3-cyanophenyl) 2,4,5-trimethoxybenzoate;(4-ethynylphenyl) 2,4,5-trimethoxybenzoate;(4-hexoxyphenyl) 4-methoxybenzoate;(4-methoxyphenyl) 4-hexoxybenzoate;(4-propanoyloxyphenyl) 2,4-dimethoxybenzoate;(4-propan-2-yloxyphenyl) 4-propoxybenzoate (PubChem CID 158197082) has the molecular formula C186H194N4O46 and a molecular weight of 3221.58 g/mol. Its IUPAC name is (4-butoxyphenyl) 4-propoxybenzoate;(4-cyanophenyl) 2,4-dimethoxy-5-methylbenzoate;(4-cyanophenyl) 2,5-dimethoxy-4-propoxybenzoate;(4-cyanophenyl) 4-ethoxy-2,5-dimethoxybenzoate;(3-cyanophenyl) 2,4,5-trimethoxybenzoate;(4-ethynylphenyl) 2,4,5-trimethoxybenzoate;(4-hexoxyphenyl) 4-methoxybenzoate;(4-methoxyphenyl) 4-hexoxybenzoate;(4-propanoyloxyphenyl) 2,4-dimethoxybenzoate;(4-propan-2-yloxyphenyl) 4-propoxybenzoate.

Molecular Properties

Compound Name(4-butoxyphenyl) 4-propoxybenzoate;(4-cyanophenyl) 2,4-dimethoxy-5-methylbenzoate;(4-cyanophenyl) 2,5-dimethoxy-4-propoxybenzoate;(4-cyanophenyl) 4-ethoxy-2,5-dimethoxybenzoate;(3-cyanophenyl) 2,4,5-trimethoxybenzoate;(4-ethynylphenyl) 2,4,5-trimethoxybenzoate;(4-hexoxyphenyl) 4-methoxybenzoate;(4-methoxyphenyl) 4-hexoxybenzoate;(4-propanoyloxyphenyl) 2,4-dimethoxybenzoate;(4-propan-2-yloxyphenyl) 4-propoxybenzoate
PubChem CID158197082
Molecular FormulaC186H194N4O46
Molecular Weight3221.58 g/mol
Exact Mass3219.30
IUPAC Name(4-butoxyphenyl) 4-propoxybenzoate;(4-cyanophenyl) 2,4-dimethoxy-5-methylbenzoate;(4-cyanophenyl) 2,5-dimethoxy-4-propoxybenzoate;(4-cyanophenyl) 4-ethoxy-2,5-dimethoxybenzoate;(3-cyanophenyl) 2,4,5-trimethoxybenzoate;(4-ethynylphenyl) 2,4,5-trimethoxybenzoate;(4-hexoxyphenyl) 4-methoxybenzoate;(4-methoxyphenyl) 4-hexoxybenzoate;(4-propanoyloxyphenyl) 2,4-dimethoxybenzoate;(4-propan-2-yloxyphenyl) 4-propoxybenzoate
SMILESC#Cc1ccc(OC(=O)c2cc(OC)c(OC)cc2OC)cc1.CCC(=O)Oc1ccc(OC(=O)c2ccc(OC)cc2OC)cc1.CCCCCCOc1ccc(C(=O)Oc2ccc(OC)cc2)cc1.CCCCCCOc1ccc(OC(=O)c2ccc(OC)cc2)cc1.CCCCOc1ccc(OC(=O)c2ccc(OCCC)cc2)cc1.CCCOc1cc(OC)c(C(=O)Oc2ccc(C#N)cc2)cc1OC.CCCOc1ccc(C(=O)Oc2ccc(OC(C)C)cc2)cc1.CCOc1cc(OC)c(C(=O)Oc2ccc(C#N)cc2)cc1OC.COc1cc(OC)c(C(=O)Oc2ccc(C#N)cc2)cc1C.COc1cc(OC)c(C(=O)Oc2cccc(C#N)c2)cc1OC
InChIInChI=1S/3C20H24O4.C19H19NO5.C19H22O4.C18H17NO5.C18H18O6.C18H16O5.C17H15NO5.C17H15NO4/c1-3-4-5-6-15-23-18-9-7-16(8-10-18)20(21)24-19-13-11-17(22-2)12-14-19;1-3-4-5-6-15-23-18-11-13-19(14-12-18)24-20(21)16-7-9-17(22-2)10-8-16;1-3-5-15-23-18-10-12-19(13-11-18)24-20(21)16-6-8-17(9-7-16)22-14-4-2;1-4-9-24-18-11-16(22-2)15(10-17(18)23-3)19(21)25-14-7-5-13(12-20)6-8-14;1-4-13-21-16-7-5-15(6-8-16)19(20)23-18-11-9-17(10-12-18)22-14(2)3;1-4-23-17-10-15(21-2)14(9-16(17)22-3)18(20)24-13-7-5-12(11-19)6-8-13;1-4-17(19)23-12-5-7-13(8-6-12)24-18(20)15-10-9-14(21-2)11-16(15)22-3;1-5-12-6-8-13(9-7-12)23-18(19)14-10-16(21-3)17(22-4)11-15(14)20-2;1-20-14-9-16(22-3)15(21-2)8-13(14)17(19)23-12-6-4-5-11(7-12)10-18;1-11-8-14(16(21-3)9-15(11)20-2)17(19)22-13-6-4-12(10-18)5-7-13/h2*7-14H,3-6,15H2,1-2H3;6-13H,3-5,14-15H2,1-2H3;5-8,10-11H,4,9H2,1-3H3;5-12,14H,4,13H2,1-3H3;5-10H,4H2,1-3H3;5-11H,4H2,1-3H3;1,6-11H,2-4H3;4-9H,1-3H3;4-9H,1-3H3
InChIKeyGALVJCHKLQEUSZ-UHFFFAOYSA-N
XLogP37.94
TPSA605.98 Ų
H-Bond Donors
H-Bond Acceptors50
Rotatable Bonds67
Heavy Atoms236
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003221.58
LogP ≤ 537.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1050

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (4-butoxyphenyl) 4-propoxybenzoate;(4-cyanophenyl) 2,4-dimethoxy-5-methylbenzoate;(4-cyanophenyl) 2,5-dimethoxy-4-propoxybenzoate;(4-cyanophenyl) 4-ethoxy-2,5-dimethoxybenzoate;(3-cyanophenyl) 2,4,5-trimethoxybenzoate;(4-ethynylphenyl) 2,4,5-trimethoxybenzoate;(4-hexoxyphenyl) 4-methoxybenzoate;(4-methoxyphenyl) 4-hexoxybenzoate;(4-propanoyloxyphenyl) 2,4-dimethoxybenzoate;(4-propan-2-yloxyphenyl) 4-propoxybenzoate with MolForge

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Related Compounds

(4-butoxyphenyl) 4-propoxybenzoate;(4-cyanophenyl) 2,4-dimethoxy-5-methylbenzoate;(4-cyanophenyl) 2,5-dimethoxy-4-propoxybenzoate;(4-cyanophenyl) 4-ethoxy-2,5-dimethoxybenzoate;(3-cyanophenyl) 2,4,5-trimethoxybenzoate;(4-ethynylphenyl) 2,4,5-trimethoxybenzoate;(4-methoxyphenyl) 4-hexoxybenzoate;(4-propanoyloxyphenyl) 2,4-dimethoxybenzoate;(4-propanoyloxyphenyl) 2,4,5-trimethoxybenzoate;(4-propan-2-yloxyphenyl) 4-propoxybenzoate
CID 160897252
bis(4-methoxyphenyl) 2-[12-[4-[4-(4-ethoxyphenoxy)carbonylbenzoyl]oxyphenoxy]dodecoxy]benzene-1,4-dicarboxylate
CID 101087849
[4-(4-cyanophenoxy)carbonylphenyl] 4-decoxy-2-prop-2-enoxybenzoate
CID 101105816
[4-(4-cyanophenoxy)carbonylphenyl] 4-hexadecoxybenzoate
CID 122231894
[4-(4-tetradecoxyphenoxy)carbonylphenyl] 3-ethoxy-2-methylbenzoate
CID 102305815
bis[2-[(4-cyanophenyl)methoxycarbonyl]-4-(4-octoxybenzoyl)oxyphenyl] 2-methylbenzene-1,3-dicarboxylate
CID 102441481
(4-heptoxyphenyl) 4-propanoyloxybenzoate
CID 101317520
[4-(4-octoxyphenyl)phenyl] 4-cyanobenzoate
CID 86118969
(4-cyanophenyl) 4-[4-(2-methylbutanoyloxy)butoxy]benzoate;octyl 2-methylbutanoate
CID 165103149
[4-[3-[4-[4-[5-[4-[4-[3-[4-(4-octadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]pentoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-octadecoxybenzoate
CID 102574900
[4-[3-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-dodecoxybenzoate
CID 102071974
(4-methoxyphenyl) 4-hexadecoxybenzoate
CID 4038467

Frequently Asked Questions

What is the IUPAC name of (4-butoxyphenyl) 4-propoxybenzoate;(4-cyanophenyl) 2,4-dimethoxy-5-methylbenzoate;(4-cyanophenyl) 2,5-dimethoxy-4-propoxybenzoate;(4-cyanophenyl) 4-ethoxy-2,5-dimethoxybenzoate;(3-cyanophenyl) 2,4,5-trimethoxybenzoate;(4-ethynylphenyl) 2,4,5-trimethoxybenzoate;(4-hexoxyphenyl) 4-methoxybenzoate;(4-methoxyphenyl) 4-hexoxybenzoate;(4-propanoyloxyphenyl) 2,4-dimethoxybenzoate;(4-propan-2-yloxyphenyl) 4-propoxybenzoate?
The IUPAC name of (4-butoxyphenyl) 4-propoxybenzoate;(4-cyanophenyl) 2,4-dimethoxy-5-methylbenzoate;(4-cyanophenyl) 2,5-dimethoxy-4-propoxybenzoate;(4-cyanophenyl) 4-ethoxy-2,5-dimethoxybenzoate;(3-cyanophenyl) 2,4,5-trimethoxybenzoate;(4-ethynylphenyl) 2,4,5-trimethoxybenzoate;(4-hexoxyphenyl) 4-methoxybenzoate;(4-methoxyphenyl) 4-hexoxybenzoate;(4-propanoyloxyphenyl) 2,4-dimethoxybenzoate;(4-propan-2-yloxyphenyl) 4-propoxybenzoate (CID 158197082) is (4-butoxyphenyl) 4-propoxybenzoate;(4-cyanophenyl) 2,4-dimethoxy-5-methylbenzoate;(4-cyanophenyl) 2,5-dimethoxy-4-propoxybenzoate;(4-cyanophenyl) 4-ethoxy-2,5-dimethoxybenzoate;(3-cyanophenyl) 2,4,5-trimethoxybenzoate;(4-ethynylphenyl) 2,4,5-trimethoxybenzoate;(4-hexoxyphenyl) 4-methoxybenzoate;(4-methoxyphenyl) 4-hexoxybenzoate;(4-propanoyloxyphenyl) 2,4-dimethoxybenzoate;(4-propan-2-yloxyphenyl) 4-propoxybenzoate.
What is the SMILES notation for (4-butoxyphenyl) 4-propoxybenzoate;(4-cyanophenyl) 2,4-dimethoxy-5-methylbenzoate;(4-cyanophenyl) 2,5-dimethoxy-4-propoxybenzoate;(4-cyanophenyl) 4-ethoxy-2,5-dimethoxybenzoate;(3-cyanophenyl) 2,4,5-trimethoxybenzoate;(4-ethynylphenyl) 2,4,5-trimethoxybenzoate;(4-hexoxyphenyl) 4-methoxybenzoate;(4-methoxyphenyl) 4-hexoxybenzoate;(4-propanoyloxyphenyl) 2,4-dimethoxybenzoate;(4-propan-2-yloxyphenyl) 4-propoxybenzoate?
The canonical SMILES for (4-butoxyphenyl) 4-propoxybenzoate;(4-cyanophenyl) 2,4-dimethoxy-5-methylbenzoate;(4-cyanophenyl) 2,5-dimethoxy-4-propoxybenzoate;(4-cyanophenyl) 4-ethoxy-2,5-dimethoxybenzoate;(3-cyanophenyl) 2,4,5-trimethoxybenzoate;(4-ethynylphenyl) 2,4,5-trimethoxybenzoate;(4-hexoxyphenyl) 4-methoxybenzoate;(4-methoxyphenyl) 4-hexoxybenzoate;(4-propanoyloxyphenyl) 2,4-dimethoxybenzoate;(4-propan-2-yloxyphenyl) 4-propoxybenzoate is C#Cc1ccc(OC(=O)c2cc(OC)c(OC)cc2OC)cc1.CCC(=O)Oc1ccc(OC(=O)c2ccc(OC)cc2OC)cc1.CCCCCCOc1ccc(C(=O)Oc2ccc(OC)cc2)cc1.CCCCCCOc1ccc(OC(=O)c2ccc(OC)cc2)cc1.CCCCOc1ccc(OC(=O)c2ccc(OCCC)cc2)cc1.CCCOc1cc(OC)c(C(=O)Oc2ccc(C#N)cc2)cc1OC.CCCOc1ccc(C(=O)Oc2ccc(OC(C)C)cc2)cc1.CCOc1cc(OC)c(C(=O)Oc2ccc(C#N)cc2)cc1OC.COc1cc(OC)c(C(=O)Oc2ccc(C#N)cc2)cc1C.COc1cc(OC)c(C(=O)Oc2cccc(C#N)c2)cc1OC.
What is the InChIKey of (4-butoxyphenyl) 4-propoxybenzoate;(4-cyanophenyl) 2,4-dimethoxy-5-methylbenzoate;(4-cyanophenyl) 2,5-dimethoxy-4-propoxybenzoate;(4-cyanophenyl) 4-ethoxy-2,5-dimethoxybenzoate;(3-cyanophenyl) 2,4,5-trimethoxybenzoate;(4-ethynylphenyl) 2,4,5-trimethoxybenzoate;(4-hexoxyphenyl) 4-methoxybenzoate;(4-methoxyphenyl) 4-hexoxybenzoate;(4-propanoyloxyphenyl) 2,4-dimethoxybenzoate;(4-propan-2-yloxyphenyl) 4-propoxybenzoate?
The InChIKey is GALVJCHKLQEUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C20H24O4.C19H19NO5.C19H22O4.C18H17NO5.C18H18O6.C18H16O5.C17H15NO5.C17H15NO4/c1-3-4-5-6-15-23-18-9-7-16(8-10-18)20(21)24-19-13-11-17(22-2)12-14-19;1-3-4-5-6-15-23-18-11-13-19(14-12-18)24-20(21)16-7-9-17(22-2)10-8-16;1-3-5-15-23-18-10-12-19(13-11-18)24-20(21)16-6-8-17(9-7-16)22-14-4-2;1-4-9-24-18-11-16(22-2)15(10-17(18)23-3)19(21)25-14-7-5-13(12-20)6-8-14;1-4-13-21-16-7-5-15(6-8-16)19(20)23-18-11-9-17(10-12-18)22-14(2)3;1-4-23-17-10-15(21-2)14(9-16(17)22-3)18(20)24-13-7-5-12(11-19)6-8-13;1-4-17(19)23-12-5-7-13(8-6-12)24-18(20)15-10-9-14(21-2)11-16(15)22-3;1-5-12-6-8-13(9-7-12)23-18(19)14-10-16(21-3)17(22-4)11-15(14)20-2;1-20-14-9-16(22-3)15(21-2)8-13(14)17(19)23-12-6-4-5-11(7-12)10-18;1-11-8-14(16(21-3)9-15(11)20-2)17(19)22-13-6-4-12(10-18)5-7-13/h2*7-14H,3-6,15H2,1-2H3;6-13H,3-5,14-15H2,1-2H3;5-8,10-11H,4,9H2,1-3H3;5-12,14H,4,13H2,1-3H3;5-10H,4H2,1-3H3;5-11H,4H2,1-3H3;1,6-11H,2-4H3;4-9H,1-3H3;4-9H,1-3H3.
What are the key properties of (4-butoxyphenyl) 4-propoxybenzoate;(4-cyanophenyl) 2,4-dimethoxy-5-methylbenzoate;(4-cyanophenyl) 2,5-dimethoxy-4-propoxybenzoate;(4-cyanophenyl) 4-ethoxy-2,5-dimethoxybenzoate;(3-cyanophenyl) 2,4,5-trimethoxybenzoate;(4-ethynylphenyl) 2,4,5-trimethoxybenzoate;(4-hexoxyphenyl) 4-methoxybenzoate;(4-methoxyphenyl) 4-hexoxybenzoate;(4-propanoyloxyphenyl) 2,4-dimethoxybenzoate;(4-propan-2-yloxyphenyl) 4-propoxybenzoate?
(4-butoxyphenyl) 4-propoxybenzoate;(4-cyanophenyl) 2,4-dimethoxy-5-methylbenzoate;(4-cyanophenyl) 2,5-dimethoxy-4-propoxybenzoate;(4-cyanophenyl) 4-ethoxy-2,5-dimethoxybenzoate;(3-cyanophenyl) 2,4,5-trimethoxybenzoate;(4-ethynylphenyl) 2,4,5-trimethoxybenzoate;(4-hexoxyphenyl) 4-methoxybenzoate;(4-methoxyphenyl) 4-hexoxybenzoate;(4-propanoyloxyphenyl) 2,4-dimethoxybenzoate;(4-propan-2-yloxyphenyl) 4-propoxybenzoate has a molecular weight of 3221.58 g/mol, XLogP of 37.94, 67 rotatable bonds, 0 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxyphenyl) 4-propoxybenzoate;(4-cyanophenyl) 2,4-dimethoxy-5-methylbenzoate;(4-cyanophenyl) 2,5-dimethoxy-4-propoxybenzoate;(4-cyanophenyl) 4-ethoxy-2,5-dimethoxybenzoate;(3-cyanophenyl) 2,4,5-trimethoxybenzoate;(4-ethynylphenyl) 2,4,5-trimethoxybenzoate;(4-hexoxyphenyl) 4-methoxybenzoate;(4-methoxyphenyl) 4-hexoxybenzoate;(4-propanoyloxyphenyl) 2,4-dimethoxybenzoate;(4-propan-2-yloxyphenyl) 4-propoxybenzoate is sourced from PubChem (CID 158197082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).