2,5-bis[(4-pentoxybenzoyl)oxy]benzoic acid

C31H34O8 — CID 86195892

IUPAC2,5-bis[(4-pentoxybenzoyl)oxy]benzoic acid
SMILESCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCC)cc3)c(C(=O)O)c2)cc1
InChIInChI=1S/C31H34O8/c1-3-5-7-19-36-24-13-9-22(10-14-24)30(34)38-26-17-18-28(27(21-26)29(32)33)39-31(35)23-11-15-25(16-12-23)37-20-8-6-4-2/h9-18,21H,3-8,19-20H2,1-2H3,(H,32,33)
InChIKeyBMQRBUIHDYTECR-UHFFFAOYSA-N
MW534.61 g/mol
LogP6.96
Rot. Bonds15

About 2,5-bis[(4-pentoxybenzoyl)oxy]benzoic acid

2,5-bis[(4-pentoxybenzoyl)oxy]benzoic acid (PubChem CID 86195892) has the molecular formula C31H34O8 and a molecular weight of 534.61 g/mol. Its IUPAC name is 2,5-bis[(4-pentoxybenzoyl)oxy]benzoic acid.

Molecular Properties

Compound Name2,5-bis[(4-pentoxybenzoyl)oxy]benzoic acid
PubChem CID86195892
Molecular FormulaC31H34O8
Molecular Weight534.61 g/mol
Exact Mass534.23
IUPAC Name2,5-bis[(4-pentoxybenzoyl)oxy]benzoic acid
SMILESCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCC)cc3)c(C(=O)O)c2)cc1
InChIInChI=1S/C31H34O8/c1-3-5-7-19-36-24-13-9-22(10-14-24)30(34)38-26-17-18-28(27(21-26)29(32)33)39-31(35)23-11-15-25(16-12-23)37-20-8-6-4-2/h9-18,21H,3-8,19-20H2,1-2H3,(H,32,33)
InChIKeyBMQRBUIHDYTECR-UHFFFAOYSA-N
XLogP6.96
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.61
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[3-carbonochloridoyl-4-(4-octoxybenzoyl)oxyphenyl] 4-octoxybenzoate
CID 14511967
[3-methyl-4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 155057140
4-(4-octadecoxyphenoxy)carbonylbenzoic acid
CID 91941131
4-(4-heptoxybenzoyl)oxybenzoic acid
CID 14872348
2-(4-formylphenoxy)ethyl 2,5-bis[(4-octoxybenzoyl)oxy]benzoate
CID 91941191
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[(4-pentoxybenzoyl)oxy]benzoic acid?
The IUPAC name of 2,5-bis[(4-pentoxybenzoyl)oxy]benzoic acid (CID 86195892) is 2,5-bis[(4-pentoxybenzoyl)oxy]benzoic acid.
What is the SMILES notation for 2,5-bis[(4-pentoxybenzoyl)oxy]benzoic acid?
The canonical SMILES for 2,5-bis[(4-pentoxybenzoyl)oxy]benzoic acid is CCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCC)cc3)c(C(=O)O)c2)cc1.
What is the InChIKey of 2,5-bis[(4-pentoxybenzoyl)oxy]benzoic acid?
The InChIKey is BMQRBUIHDYTECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34O8/c1-3-5-7-19-36-24-13-9-22(10-14-24)30(34)38-26-17-18-28(27(21-26)29(32)33)39-31(35)23-11-15-25(16-12-23)37-20-8-6-4-2/h9-18,21H,3-8,19-20H2,1-2H3,(H,32,33).
What are the key properties of 2,5-bis[(4-pentoxybenzoyl)oxy]benzoic acid?
2,5-bis[(4-pentoxybenzoyl)oxy]benzoic acid has a molecular weight of 534.61 g/mol, XLogP of 6.96, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[(4-pentoxybenzoyl)oxy]benzoic acid is sourced from PubChem (CID 86195892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).