4-[4-(4-decoxyphenyl)benzoyl]oxybenzoic acid

C30H34O5 — CID 15468091

IUPAC4-[4-(4-decoxyphenyl)benzoyl]oxybenzoic acid
SMILESCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)O)cc3)cc2)cc1
InChIInChI=1S/C30H34O5/c1-2-3-4-5-6-7-8-9-22-34-27-18-14-24(15-19-27)23-10-12-26(13-11-23)30(33)35-28-20-16-25(17-21-28)29(31)32/h10-21H,2-9,22H2,1H3,(H,31,32)
InChIKeyPBAWSFKSFSRWSK-UHFFFAOYSA-N
MW474.60 g/mol
LogP7.79
Rot. Bonds14

About 4-[4-(4-decoxyphenyl)benzoyl]oxybenzoic acid

4-[4-(4-decoxyphenyl)benzoyl]oxybenzoic acid (PubChem CID 15468091) has the molecular formula C30H34O5 and a molecular weight of 474.60 g/mol. Its IUPAC name is 4-[4-(4-decoxyphenyl)benzoyl]oxybenzoic acid.

Molecular Properties

Compound Name4-[4-(4-decoxyphenyl)benzoyl]oxybenzoic acid
PubChem CID15468091
Molecular FormulaC30H34O5
Molecular Weight474.60 g/mol
Exact Mass474.24
IUPAC Name4-[4-(4-decoxyphenyl)benzoyl]oxybenzoic acid
SMILESCCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)O)cc3)cc2)cc1
InChIInChI=1S/C30H34O5/c1-2-3-4-5-6-7-8-9-22-34-27-18-14-24(15-19-27)23-10-12-26(13-11-23)30(33)35-28-20-16-25(17-21-28)29(31)32/h10-21H,2-9,22H2,1H3,(H,31,32)
InChIKeyPBAWSFKSFSRWSK-UHFFFAOYSA-N
XLogP7.79
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-octadecoxyphenoxy)carbonylbenzoic acid
CID 91941131
4-(4-heptoxybenzoyl)oxybenzoic acid
CID 14872348
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
(4-phenylphenyl) 4-nonoxybenzoate
CID 71386628
phenyl 4-(4-undecoxyphenyl)benzoate
CID 23178776
3-[4-(4-dodecoxybenzoyl)oxyphenyl]benzoic acid
CID 19881866
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-decoxyphenyl)benzoyl]oxybenzoic acid?
The IUPAC name of 4-[4-(4-decoxyphenyl)benzoyl]oxybenzoic acid (CID 15468091) is 4-[4-(4-decoxyphenyl)benzoyl]oxybenzoic acid.
What is the SMILES notation for 4-[4-(4-decoxyphenyl)benzoyl]oxybenzoic acid?
The canonical SMILES for 4-[4-(4-decoxyphenyl)benzoyl]oxybenzoic acid is CCCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)O)cc3)cc2)cc1.
What is the InChIKey of 4-[4-(4-decoxyphenyl)benzoyl]oxybenzoic acid?
The InChIKey is PBAWSFKSFSRWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34O5/c1-2-3-4-5-6-7-8-9-22-34-27-18-14-24(15-19-27)23-10-12-26(13-11-23)30(33)35-28-20-16-25(17-21-28)29(31)32/h10-21H,2-9,22H2,1H3,(H,31,32).
What are the key properties of 4-[4-(4-decoxyphenyl)benzoyl]oxybenzoic acid?
4-[4-(4-decoxyphenyl)benzoyl]oxybenzoic acid has a molecular weight of 474.60 g/mol, XLogP of 7.79, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-decoxyphenyl)benzoyl]oxybenzoic acid is sourced from PubChem (CID 15468091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).