(4-chlorophenyl) 4-(hydroxymethyl)-2,5-dimethoxybenzoate;(4-cyanophenyl) 3,4-dimethoxybenzoate;(4-cyanophenyl) 3,5-dimethoxybenzoate;(4-methoxycarbonylphenyl) 2,4,5-trimethoxybenzoate;(4-methoxyphenyl) 2,4,5-trimethoxybenzoate;(4-phenoxyphenyl) 2,4,5-trimethoxybenzoate;(4-phenylphenyl) 2,4,5-trimethoxybenzoate;phenyl 2,4,5-trimethoxybenzoate

C143H133ClN2O42 — CID 158784838

IUPAC(4-chlorophenyl) 4-(hydroxymethyl)-2,5-dimethoxybenzoate;(4-cyanophenyl) 3,4-dimethoxybenzoate;(4-cyanophenyl) 3,5-dimethoxybenzoate;(4-methoxycarbonylphenyl) 2,4,5-trimethoxybenzoate;(4-methoxyphenyl) 2,4,5-trimethoxybenzoate;(4-phenoxyphenyl) 2,4,5-trimethoxybenzoate;(4-phenylphenyl) 2,4,5-trimethoxybenzoate;phenyl 2,4,5-trimethoxybenzoate
SMILESCOC(=O)c1ccc(OC(=O)c2cc(OC)c(OC)cc2OC)cc1.COc1cc(C(=O)Oc2ccc(Cl)cc2)c(OC)cc1CO.COc1cc(OC)c(C(=O)Oc2ccc(-c3ccccc3)cc2)cc1OC.COc1cc(OC)c(C(=O)Oc2ccc(Oc3ccccc3)cc2)cc1OC.COc1cc(OC)c(C(=O)Oc2ccccc2)cc1OC.COc1cc(OC)cc(C(=O)Oc2ccc(C#N)cc2)c1.COc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1OC.COc1ccc(OC(=O)c2cc(OC)c(OC)cc2OC)cc1
InChIInChI=1S/C22H20O6.C22H20O5.C18H18O7.C17H18O6.C16H15ClO5.2C16H13NO4.C16H16O5/c1-24-19-14-21(26-3)20(25-2)13-18(19)22(23)28-17-11-9-16(10-12-17)27-15-7-5-4-6-8-15;1-24-19-14-21(26-3)20(25-2)13-18(19)22(23)27-17-11-9-16(10-12-17)15-7-5-4-6-8-15;1-21-14-10-16(23-3)15(22-2)9-13(14)18(20)25-12-7-5-11(6-8-12)17(19)24-4;1-19-11-5-7-12(8-6-11)23-17(18)13-9-15(21-3)16(22-4)10-14(13)20-2;1-20-14-8-13(15(21-2)7-10(14)9-18)16(19)22-12-5-3-11(17)4-6-12;1-19-14-8-5-12(9-15(14)20-2)16(18)21-13-6-3-11(10-17)4-7-13;1-19-14-7-12(8-15(9-14)20-2)16(18)21-13-5-3-11(10-17)4-6-13;1-18-13-10-15(20-3)14(19-2)9-12(13)16(17)21-11-7-5-4-6-8-11/h4-14H,1-3H3;4-14H,1-3H3;5-10H,1-4H3;5-10H,1-4H3;3-8,18H,9H2,1-2H3;2*3-9H,1-2H3;4-10H,1-3H3
InChIKeyIRNVMIJQDKILSC-UHFFFAOYSA-N
MW2587.06 g/mol
LogP26.57
Rot. Bonds43

About (4-chlorophenyl) 4-(hydroxymethyl)-2,5-dimethoxybenzoate;(4-cyanophenyl) 3,4-dimethoxybenzoate;(4-cyanophenyl) 3,5-dimethoxybenzoate;(4-methoxycarbonylphenyl) 2,4,5-trimethoxybenzoate;(4-methoxyphenyl) 2,4,5-trimethoxybenzoate;(4-phenoxyphenyl) 2,4,5-trimethoxybenzoate;(4-phenylphenyl) 2,4,5-trimethoxybenzoate;phenyl 2,4,5-trimethoxybenzoate

(4-chlorophenyl) 4-(hydroxymethyl)-2,5-dimethoxybenzoate;(4-cyanophenyl) 3,4-dimethoxybenzoate;(4-cyanophenyl) 3,5-dimethoxybenzoate;(4-methoxycarbonylphenyl) 2,4,5-trimethoxybenzoate;(4-methoxyphenyl) 2,4,5-trimethoxybenzoate;(4-phenoxyphenyl) 2,4,5-trimethoxybenzoate;(4-phenylphenyl) 2,4,5-trimethoxybenzoate;phenyl 2,4,5-trimethoxybenzoate (PubChem CID 158784838) has the molecular formula C143H133ClN2O42 and a molecular weight of 2587.06 g/mol. Its IUPAC name is (4-chlorophenyl) 4-(hydroxymethyl)-2,5-dimethoxybenzoate;(4-cyanophenyl) 3,4-dimethoxybenzoate;(4-cyanophenyl) 3,5-dimethoxybenzoate;(4-methoxycarbonylphenyl) 2,4,5-trimethoxybenzoate;(4-methoxyphenyl) 2,4,5-trimethoxybenzoate;(4-phenoxyphenyl) 2,4,5-trimethoxybenzoate;(4-phenylphenyl) 2,4,5-trimethoxybenzoate;phenyl 2,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name(4-chlorophenyl) 4-(hydroxymethyl)-2,5-dimethoxybenzoate;(4-cyanophenyl) 3,4-dimethoxybenzoate;(4-cyanophenyl) 3,5-dimethoxybenzoate;(4-methoxycarbonylphenyl) 2,4,5-trimethoxybenzoate;(4-methoxyphenyl) 2,4,5-trimethoxybenzoate;(4-phenoxyphenyl) 2,4,5-trimethoxybenzoate;(4-phenylphenyl) 2,4,5-trimethoxybenzoate;phenyl 2,4,5-trimethoxybenzoate
PubChem CID158784838
Molecular FormulaC143H133ClN2O42
Molecular Weight2587.06 g/mol
Exact Mass2584.80
IUPAC Name(4-chlorophenyl) 4-(hydroxymethyl)-2,5-dimethoxybenzoate;(4-cyanophenyl) 3,4-dimethoxybenzoate;(4-cyanophenyl) 3,5-dimethoxybenzoate;(4-methoxycarbonylphenyl) 2,4,5-trimethoxybenzoate;(4-methoxyphenyl) 2,4,5-trimethoxybenzoate;(4-phenoxyphenyl) 2,4,5-trimethoxybenzoate;(4-phenylphenyl) 2,4,5-trimethoxybenzoate;phenyl 2,4,5-trimethoxybenzoate
SMILESCOC(=O)c1ccc(OC(=O)c2cc(OC)c(OC)cc2OC)cc1.COc1cc(C(=O)Oc2ccc(Cl)cc2)c(OC)cc1CO.COc1cc(OC)c(C(=O)Oc2ccc(-c3ccccc3)cc2)cc1OC.COc1cc(OC)c(C(=O)Oc2ccc(Oc3ccccc3)cc2)cc1OC.COc1cc(OC)c(C(=O)Oc2ccccc2)cc1OC.COc1cc(OC)cc(C(=O)Oc2ccc(C#N)cc2)c1.COc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1OC.COc1ccc(OC(=O)c2cc(OC)c(OC)cc2OC)cc1
InChIInChI=1S/C22H20O6.C22H20O5.C18H18O7.C17H18O6.C16H15ClO5.2C16H13NO4.C16H16O5/c1-24-19-14-21(26-3)20(25-2)13-18(19)22(23)28-17-11-9-16(10-12-17)27-15-7-5-4-6-8-15;1-24-19-14-21(26-3)20(25-2)13-18(19)22(23)27-17-11-9-16(10-12-17)15-7-5-4-6-8-15;1-21-14-10-16(23-3)15(22-2)9-13(14)18(20)25-12-7-5-11(6-8-12)17(19)24-4;1-19-11-5-7-12(8-6-11)23-17(18)13-9-15(21-3)16(22-4)10-14(13)20-2;1-20-14-8-13(15(21-2)7-10(14)9-18)16(19)22-12-5-3-11(17)4-6-12;1-19-14-8-5-12(9-15(14)20-2)16(18)21-13-6-3-11(10-17)4-7-13;1-19-14-7-12(8-15(9-14)20-2)16(18)21-13-5-3-11(10-17)4-6-13;1-18-13-10-15(20-3)14(19-2)9-12(13)16(17)21-11-7-5-4-6-8-11/h4-14H,1-3H3;4-14H,1-3H3;5-10H,1-4H3;5-10H,1-4H3;3-8,18H,9H2,1-2H3;2*3-9H,1-2H3;4-10H,1-3H3
InChIKeyIRNVMIJQDKILSC-UHFFFAOYSA-N
XLogP26.57
TPSA516.80 Ų
H-Bond Donors1
H-Bond Acceptors44
Rotatable Bonds43
Heavy Atoms188
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002587.06
LogP ≤ 526.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

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

Analyze (4-chlorophenyl) 4-(hydroxymethyl)-2,5-dimethoxybenzoate;(4-cyanophenyl) 3,4-dimethoxybenzoate;(4-cyanophenyl) 3,5-dimethoxybenzoate;(4-methoxycarbonylphenyl) 2,4,5-trimethoxybenzoate;(4-methoxyphenyl) 2,4,5-trimethoxybenzoate;(4-phenoxyphenyl) 2,4,5-trimethoxybenzoate;(4-phenylphenyl) 2,4,5-trimethoxybenzoate;phenyl 2,4,5-trimethoxybenzoate with MolForge

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Related Compounds

(4-cyanophenyl) 4-(hydroxymethyl)-2,5-dimethoxybenzoate
CID 59518550
(4-cyanophenyl) 2-hydroxy-4-methoxybenzoate;(3,4-dimethoxyphenyl) 2,4,5-trimethoxybenzoate;(2-fluoro-4-phenylphenyl) 2,4,5-trimethoxybenzoate;(4-methoxycarbonylphenyl) 4-ethoxy-2-methoxybenzoate;(4-methoxycarbonylphenyl) 2-hydroxy-4-methoxybenzoate;(2-methyl-4-phenylphenyl) 2,4,5-trimethoxybenzoate;(4-phenylphenyl) 2-hydroxy-4-methoxybenzoate
CID 157106035
[4-[4-[4-[4-[4-(2,5-dimethoxy-4-phenylmethoxybenzoyl)oxyphenyl]benzoyl]oxyphenoxy]carbonylphenyl]phenyl] 2,5-dimethoxy-4-phenylmethoxybenzoate
CID 59769008
methane;[4-[4-[4-[4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-trimethoxybenzoate
CID 159446453
[4-[4-[2-[4-[4-(2,5-dimethoxy-4-phenylmethoxybenzoyl)oxybenzoyl]oxyphenyl]ethynyl]phenoxy]carbonylphenyl] 2,5-dimethoxy-4-(phenoxymethyl)benzoate
CID 59518543
[4-(4-methoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate
CID 144750223
(4-methoxycarbonylphenyl) 4-phenoxybenzoate
CID 2677999
[2-(hydroxymethyl)-4-[4-[2-[3-methoxy-4-(2,4,5-trimethoxybenzoyl)oxyphenyl]-2-oxoethyl]phenoxy]carbonylphenyl] 2,4,5-tris(hydroxymethyl)benzoate
CID 58282530
[4-(4-cyanophenyl)phenyl] naphthalene-2-carboxylate
CID 3930528
(4-cyanophenyl) 3-methoxybenzoate
CID 532539
methyl 4-(4-phenylphenoxy)benzoate
CID 15230373
[4-[2-[4-[3-methoxy-4-(N-(2,4,5-trimethoxybenzoyl)anilino)benzoyl]oxyphenyl]ethynyl]phenyl] 3-(hydroxymethyl)-4-(N-[2,4,5-tris(hydroxymethyl)benzoyl]anilino)benzoate
CID 58282526

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 4-(hydroxymethyl)-2,5-dimethoxybenzoate;(4-cyanophenyl) 3,4-dimethoxybenzoate;(4-cyanophenyl) 3,5-dimethoxybenzoate;(4-methoxycarbonylphenyl) 2,4,5-trimethoxybenzoate;(4-methoxyphenyl) 2,4,5-trimethoxybenzoate;(4-phenoxyphenyl) 2,4,5-trimethoxybenzoate;(4-phenylphenyl) 2,4,5-trimethoxybenzoate;phenyl 2,4,5-trimethoxybenzoate?
The IUPAC name of (4-chlorophenyl) 4-(hydroxymethyl)-2,5-dimethoxybenzoate;(4-cyanophenyl) 3,4-dimethoxybenzoate;(4-cyanophenyl) 3,5-dimethoxybenzoate;(4-methoxycarbonylphenyl) 2,4,5-trimethoxybenzoate;(4-methoxyphenyl) 2,4,5-trimethoxybenzoate;(4-phenoxyphenyl) 2,4,5-trimethoxybenzoate;(4-phenylphenyl) 2,4,5-trimethoxybenzoate;phenyl 2,4,5-trimethoxybenzoate (CID 158784838) is (4-chlorophenyl) 4-(hydroxymethyl)-2,5-dimethoxybenzoate;(4-cyanophenyl) 3,4-dimethoxybenzoate;(4-cyanophenyl) 3,5-dimethoxybenzoate;(4-methoxycarbonylphenyl) 2,4,5-trimethoxybenzoate;(4-methoxyphenyl) 2,4,5-trimethoxybenzoate;(4-phenoxyphenyl) 2,4,5-trimethoxybenzoate;(4-phenylphenyl) 2,4,5-trimethoxybenzoate;phenyl 2,4,5-trimethoxybenzoate.
What is the SMILES notation for (4-chlorophenyl) 4-(hydroxymethyl)-2,5-dimethoxybenzoate;(4-cyanophenyl) 3,4-dimethoxybenzoate;(4-cyanophenyl) 3,5-dimethoxybenzoate;(4-methoxycarbonylphenyl) 2,4,5-trimethoxybenzoate;(4-methoxyphenyl) 2,4,5-trimethoxybenzoate;(4-phenoxyphenyl) 2,4,5-trimethoxybenzoate;(4-phenylphenyl) 2,4,5-trimethoxybenzoate;phenyl 2,4,5-trimethoxybenzoate?
The canonical SMILES for (4-chlorophenyl) 4-(hydroxymethyl)-2,5-dimethoxybenzoate;(4-cyanophenyl) 3,4-dimethoxybenzoate;(4-cyanophenyl) 3,5-dimethoxybenzoate;(4-methoxycarbonylphenyl) 2,4,5-trimethoxybenzoate;(4-methoxyphenyl) 2,4,5-trimethoxybenzoate;(4-phenoxyphenyl) 2,4,5-trimethoxybenzoate;(4-phenylphenyl) 2,4,5-trimethoxybenzoate;phenyl 2,4,5-trimethoxybenzoate is COC(=O)c1ccc(OC(=O)c2cc(OC)c(OC)cc2OC)cc1.COc1cc(C(=O)Oc2ccc(Cl)cc2)c(OC)cc1CO.COc1cc(OC)c(C(=O)Oc2ccc(-c3ccccc3)cc2)cc1OC.COc1cc(OC)c(C(=O)Oc2ccc(Oc3ccccc3)cc2)cc1OC.COc1cc(OC)c(C(=O)Oc2ccccc2)cc1OC.COc1cc(OC)cc(C(=O)Oc2ccc(C#N)cc2)c1.COc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1OC.COc1ccc(OC(=O)c2cc(OC)c(OC)cc2OC)cc1.
What is the InChIKey of (4-chlorophenyl) 4-(hydroxymethyl)-2,5-dimethoxybenzoate;(4-cyanophenyl) 3,4-dimethoxybenzoate;(4-cyanophenyl) 3,5-dimethoxybenzoate;(4-methoxycarbonylphenyl) 2,4,5-trimethoxybenzoate;(4-methoxyphenyl) 2,4,5-trimethoxybenzoate;(4-phenoxyphenyl) 2,4,5-trimethoxybenzoate;(4-phenylphenyl) 2,4,5-trimethoxybenzoate;phenyl 2,4,5-trimethoxybenzoate?
The InChIKey is IRNVMIJQDKILSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O6.C22H20O5.C18H18O7.C17H18O6.C16H15ClO5.2C16H13NO4.C16H16O5/c1-24-19-14-21(26-3)20(25-2)13-18(19)22(23)28-17-11-9-16(10-12-17)27-15-7-5-4-6-8-15;1-24-19-14-21(26-3)20(25-2)13-18(19)22(23)27-17-11-9-16(10-12-17)15-7-5-4-6-8-15;1-21-14-10-16(23-3)15(22-2)9-13(14)18(20)25-12-7-5-11(6-8-12)17(19)24-4;1-19-11-5-7-12(8-6-11)23-17(18)13-9-15(21-3)16(22-4)10-14(13)20-2;1-20-14-8-13(15(21-2)7-10(14)9-18)16(19)22-12-5-3-11(17)4-6-12;1-19-14-8-5-12(9-15(14)20-2)16(18)21-13-6-3-11(10-17)4-7-13;1-19-14-7-12(8-15(9-14)20-2)16(18)21-13-5-3-11(10-17)4-6-13;1-18-13-10-15(20-3)14(19-2)9-12(13)16(17)21-11-7-5-4-6-8-11/h4-14H,1-3H3;4-14H,1-3H3;5-10H,1-4H3;5-10H,1-4H3;3-8,18H,9H2,1-2H3;2*3-9H,1-2H3;4-10H,1-3H3.
What are the key properties of (4-chlorophenyl) 4-(hydroxymethyl)-2,5-dimethoxybenzoate;(4-cyanophenyl) 3,4-dimethoxybenzoate;(4-cyanophenyl) 3,5-dimethoxybenzoate;(4-methoxycarbonylphenyl) 2,4,5-trimethoxybenzoate;(4-methoxyphenyl) 2,4,5-trimethoxybenzoate;(4-phenoxyphenyl) 2,4,5-trimethoxybenzoate;(4-phenylphenyl) 2,4,5-trimethoxybenzoate;phenyl 2,4,5-trimethoxybenzoate?
(4-chlorophenyl) 4-(hydroxymethyl)-2,5-dimethoxybenzoate;(4-cyanophenyl) 3,4-dimethoxybenzoate;(4-cyanophenyl) 3,5-dimethoxybenzoate;(4-methoxycarbonylphenyl) 2,4,5-trimethoxybenzoate;(4-methoxyphenyl) 2,4,5-trimethoxybenzoate;(4-phenoxyphenyl) 2,4,5-trimethoxybenzoate;(4-phenylphenyl) 2,4,5-trimethoxybenzoate;phenyl 2,4,5-trimethoxybenzoate has a molecular weight of 2587.06 g/mol, XLogP of 26.57, 43 rotatable bonds, 1 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 4-(hydroxymethyl)-2,5-dimethoxybenzoate;(4-cyanophenyl) 3,4-dimethoxybenzoate;(4-cyanophenyl) 3,5-dimethoxybenzoate;(4-methoxycarbonylphenyl) 2,4,5-trimethoxybenzoate;(4-methoxyphenyl) 2,4,5-trimethoxybenzoate;(4-phenoxyphenyl) 2,4,5-trimethoxybenzoate;(4-phenylphenyl) 2,4,5-trimethoxybenzoate;phenyl 2,4,5-trimethoxybenzoate is sourced from PubChem (CID 158784838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).