2-[4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl]-4-methylbenzoic acid

C29H32O6 — CID 175121363

IUPAC2-[4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(-c2ccc(OC(=O)c3ccc(OCCCCCCCCO)cc3)cc2)c1
InChIInChI=1S/C29H32O6/c1-21-8-17-26(28(31)32)27(20-21)22-9-15-25(16-10-22)35-29(33)23-11-13-24(14-12-23)34-19-7-5-3-2-4-6-18-30/h8-17,20,30H,2-7,18-19H2,1H3,(H,31,32)
InChIKeyOCWLWTYUOWSAPU-UHFFFAOYSA-N
MW476.57 g/mol
LogP6.29
Rot. Bonds13

About 2-[4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl]-4-methylbenzoic acid

2-[4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl]-4-methylbenzoic acid (PubChem CID 175121363) has the molecular formula C29H32O6 and a molecular weight of 476.57 g/mol. Its IUPAC name is 2-[4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name2-[4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl]-4-methylbenzoic acid
PubChem CID175121363
Molecular FormulaC29H32O6
Molecular Weight476.57 g/mol
Exact Mass476.22
IUPAC Name2-[4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(-c2ccc(OC(=O)c3ccc(OCCCCCCCCO)cc3)cc2)c1
InChIInChI=1S/C29H32O6/c1-21-8-17-26(28(31)32)27(20-21)22-9-15-25(16-10-22)35-29(33)23-11-13-24(14-12-23)34-19-7-5-3-2-4-6-18-30/h8-17,20,30H,2-7,18-19H2,1H3,(H,31,32)
InChIKeyOCWLWTYUOWSAPU-UHFFFAOYSA-N
XLogP6.29
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.57
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(11-hydroxyundecoxy)phenyl] 4-[4-(11-hydroxyundecoxy)phenyl]benzoate
CID 67639962
[4-[4-[4-(6-hydroxyhexoxy)benzoyl]oxyphenoxy]carbonylphenyl] 4-(6-hydroxyhexoxy)benzoate
CID 164936549
4-[8-(4-methylphenyl)sulfonyloxyoctoxy]-2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]benzoic acid
CID 175126458
(4-hexoxyphenyl) 4-methylbenzoate
CID 7573884
4-[4-(4-decoxyphenyl)benzoyl]oxybenzoic acid
CID 15468091
(4-pentoxyphenyl) 4-methylbenzoate
CID 58933293
(4-methylphenyl) 4-butoxybenzoate
CID 23011518
2-(4-butoxyphenyl)-4-hexoxybenzoic acid
CID 70214370
4-(4-octadecoxyphenoxy)carbonylbenzoic acid
CID 91941131
4-(4-heptoxybenzoyl)oxybenzoic acid
CID 14872348
[4-[4-[4-(6-hydroxyhexoxy)benzoyl]oxyphenoxy]carbonylphenyl] 4-(6-iodophosphanyloxyhexoxy)benzoate
CID 170242786
11-(4-methylphenoxy)undecan-1-ol
CID 67541960

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl]-4-methylbenzoic acid?
The IUPAC name of 2-[4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl]-4-methylbenzoic acid (CID 175121363) is 2-[4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl]-4-methylbenzoic acid.
What is the SMILES notation for 2-[4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl]-4-methylbenzoic acid?
The canonical SMILES for 2-[4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)c(-c2ccc(OC(=O)c3ccc(OCCCCCCCCO)cc3)cc2)c1.
What is the InChIKey of 2-[4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl]-4-methylbenzoic acid?
The InChIKey is OCWLWTYUOWSAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32O6/c1-21-8-17-26(28(31)32)27(20-21)22-9-15-25(16-10-22)35-29(33)23-11-13-24(14-12-23)34-19-7-5-3-2-4-6-18-30/h8-17,20,30H,2-7,18-19H2,1H3,(H,31,32).
What are the key properties of 2-[4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl]-4-methylbenzoic acid?
2-[4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl]-4-methylbenzoic acid has a molecular weight of 476.57 g/mol, XLogP of 6.29, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl]-4-methylbenzoic acid is sourced from PubChem (CID 175121363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).