[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[10-(2-methylprop-2-enoyloxy)decoxy]benzoate;[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[9-(2-methylprop-2-enoyloxy)nonoxy]benzoate;[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoate

C108H126O21 — CID 160648540

IUPAC[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[10-(2-methylprop-2-enoyloxy)decoxy]benzoate;[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[9-(2-methylprop-2-enoyloxy)nonoxy]benzoate;[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoate
SMILESC=C(C)C(=O)OCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(CC)cc3)cc2)cc1C.C=C(C)C(=O)OCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(CC)cc3)cc2)cc1C.C=C(C)C(=O)OCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(CC)cc3)cc2)cc1C
InChIInChI=1S/C37H44O7.C36H42O7.C35H40O7/c1-5-29-14-19-32(20-15-29)43-36(39)30-16-21-33(22-17-30)44-37(40)31-18-23-34(28(4)26-31)41-24-12-10-8-6-7-9-11-13-25-42-35(38)27(2)3;1-5-28-13-18-31(19-14-28)42-35(38)29-15-20-32(21-16-29)43-36(39)30-17-22-33(27(4)25-30)40-23-11-9-7-6-8-10-12-24-41-34(37)26(2)3;1-5-27-12-17-30(18-13-27)41-34(37)28-14-19-31(20-15-28)42-35(38)29-16-21-32(26(4)24-29)39-22-10-8-6-7-9-11-23-40-33(36)25(2)3/h14-23,26H,2,5-13,24-25H2,1,3-4H3;13-22,25H,2,5-12,23-24H2,1,3-4H3;12-21,24H,2,5-11,22-23H2,1,3-4H3
InChIKeyRKCMKBLHHYKGGQ-UHFFFAOYSA-N
MW1760.17 g/mol
LogP24.67
Rot. Bonds51

About [4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[10-(2-methylprop-2-enoyloxy)decoxy]benzoate;[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[9-(2-methylprop-2-enoyloxy)nonoxy]benzoate;[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoate

[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[10-(2-methylprop-2-enoyloxy)decoxy]benzoate;[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[9-(2-methylprop-2-enoyloxy)nonoxy]benzoate;[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoate (PubChem CID 160648540) has the molecular formula C108H126O21 and a molecular weight of 1760.17 g/mol. Its IUPAC name is [4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[10-(2-methylprop-2-enoyloxy)decoxy]benzoate;[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[9-(2-methylprop-2-enoyloxy)nonoxy]benzoate;[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoate.

Molecular Properties

Compound Name[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[10-(2-methylprop-2-enoyloxy)decoxy]benzoate;[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[9-(2-methylprop-2-enoyloxy)nonoxy]benzoate;[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoate
PubChem CID160648540
Molecular FormulaC108H126O21
Molecular Weight1760.17 g/mol
Exact Mass1758.88
IUPAC Name[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[10-(2-methylprop-2-enoyloxy)decoxy]benzoate;[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[9-(2-methylprop-2-enoyloxy)nonoxy]benzoate;[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoate
SMILESC=C(C)C(=O)OCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(CC)cc3)cc2)cc1C.C=C(C)C(=O)OCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(CC)cc3)cc2)cc1C.C=C(C)C(=O)OCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(CC)cc3)cc2)cc1C
InChIInChI=1S/C37H44O7.C36H42O7.C35H40O7/c1-5-29-14-19-32(20-15-29)43-36(39)30-16-21-33(22-17-30)44-37(40)31-18-23-34(28(4)26-31)41-24-12-10-8-6-7-9-11-13-25-42-35(38)27(2)3;1-5-28-13-18-31(19-14-28)42-35(38)29-15-20-32(21-16-29)43-36(39)30-17-22-33(27(4)25-30)40-23-11-9-7-6-8-10-12-24-41-34(37)26(2)3;1-5-27-12-17-30(18-13-27)41-34(37)28-14-19-31(20-15-28)42-35(38)29-16-21-32(26(4)24-29)39-22-10-8-6-7-9-11-23-40-33(36)25(2)3/h14-23,26H,2,5-13,24-25H2,1,3-4H3;13-22,25H,2,5-12,23-24H2,1,3-4H3;12-21,24H,2,5-11,22-23H2,1,3-4H3
InChIKeyRKCMKBLHHYKGGQ-UHFFFAOYSA-N
XLogP24.67
TPSA264.39 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds51
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001760.17
LogP ≤ 524.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[10-(2-methylprop-2-enoyloxy)decoxy]benzoate;[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[9-(2-methylprop-2-enoyloxy)nonoxy]benzoate;[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoate with MolForge

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Related Compounds

[4-(4-butylphenoxy)carbonylphenyl] 3-methyl-4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate
CID 90265947
[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-(8-prop-2-enoyloxyoctoxy)benzoate
CID 90266071
[4-(4-decylphenoxy)carbonylphenyl] 3-methoxy-4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate
CID 90268547
(4-butoxyphenyl) 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate
CID 122403245
[4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl] 4-hexoxybenzoate
CID 102272400
[3-fluoro-4-[4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoyl]oxyphenyl] 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate
CID 157155566
[4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenoxy]phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 142733207
[4-(4-hexylphenoxy)carbonylphenyl] 3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoate
CID 90265962
[4-[(4-hexoxyphenoxy)methoxy]-2-methylphenyl] 4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoate
CID 170546232
[3-[10-[2,5-bis[[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxy]phenyl]decyl]-4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 23374055
[3-fluoro-4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl] 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate
CID 161330090
[4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl] 3-bromo-4-methoxybenzoate
CID 102272410

Frequently Asked Questions

What is the IUPAC name of [4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[10-(2-methylprop-2-enoyloxy)decoxy]benzoate;[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[9-(2-methylprop-2-enoyloxy)nonoxy]benzoate;[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoate?
The IUPAC name of [4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[10-(2-methylprop-2-enoyloxy)decoxy]benzoate;[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[9-(2-methylprop-2-enoyloxy)nonoxy]benzoate;[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoate (CID 160648540) is [4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[10-(2-methylprop-2-enoyloxy)decoxy]benzoate;[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[9-(2-methylprop-2-enoyloxy)nonoxy]benzoate;[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoate.
What is the SMILES notation for [4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[10-(2-methylprop-2-enoyloxy)decoxy]benzoate;[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[9-(2-methylprop-2-enoyloxy)nonoxy]benzoate;[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoate?
The canonical SMILES for [4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[10-(2-methylprop-2-enoyloxy)decoxy]benzoate;[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[9-(2-methylprop-2-enoyloxy)nonoxy]benzoate;[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoate is C=C(C)C(=O)OCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(CC)cc3)cc2)cc1C.C=C(C)C(=O)OCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(CC)cc3)cc2)cc1C.C=C(C)C(=O)OCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(CC)cc3)cc2)cc1C.
What is the InChIKey of [4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[10-(2-methylprop-2-enoyloxy)decoxy]benzoate;[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[9-(2-methylprop-2-enoyloxy)nonoxy]benzoate;[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoate?
The InChIKey is RKCMKBLHHYKGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44O7.C36H42O7.C35H40O7/c1-5-29-14-19-32(20-15-29)43-36(39)30-16-21-33(22-17-30)44-37(40)31-18-23-34(28(4)26-31)41-24-12-10-8-6-7-9-11-13-25-42-35(38)27(2)3;1-5-28-13-18-31(19-14-28)42-35(38)29-15-20-32(21-16-29)43-36(39)30-17-22-33(27(4)25-30)40-23-11-9-7-6-8-10-12-24-41-34(37)26(2)3;1-5-27-12-17-30(18-13-27)41-34(37)28-14-19-31(20-15-28)42-35(38)29-16-21-32(26(4)24-29)39-22-10-8-6-7-9-11-23-40-33(36)25(2)3/h14-23,26H,2,5-13,24-25H2,1,3-4H3;13-22,25H,2,5-12,23-24H2,1,3-4H3;12-21,24H,2,5-11,22-23H2,1,3-4H3.
What are the key properties of [4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[10-(2-methylprop-2-enoyloxy)decoxy]benzoate;[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[9-(2-methylprop-2-enoyloxy)nonoxy]benzoate;[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoate?
[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[10-(2-methylprop-2-enoyloxy)decoxy]benzoate;[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[9-(2-methylprop-2-enoyloxy)nonoxy]benzoate;[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoate has a molecular weight of 1760.17 g/mol, XLogP of 24.67, 51 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[10-(2-methylprop-2-enoyloxy)decoxy]benzoate;[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[9-(2-methylprop-2-enoyloxy)nonoxy]benzoate;[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoate is sourced from PubChem (CID 160648540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).