4-pentoxy-2-(4-pentylphenyl)benzoic acid

C23H30O3 — CID 67863047

IUPAC4-pentoxy-2-(4-pentylphenyl)benzoic acid
SMILESCCCCCOc1ccc(C(=O)O)c(-c2ccc(CCCCC)cc2)c1
InChIInChI=1S/C23H30O3/c1-3-5-7-9-18-10-12-19(13-11-18)22-17-20(26-16-8-6-4-2)14-15-21(22)23(24)25/h10-15,17H,3-9,16H2,1-2H3,(H,24,25)
InChIKeySXLIEIUKYTXPBX-UHFFFAOYSA-N
MW354.49 g/mol
LogP6.35
Rot. Bonds11

About 4-pentoxy-2-(4-pentylphenyl)benzoic acid

4-pentoxy-2-(4-pentylphenyl)benzoic acid (PubChem CID 67863047) has the molecular formula C23H30O3 and a molecular weight of 354.49 g/mol. Its IUPAC name is 4-pentoxy-2-(4-pentylphenyl)benzoic acid.

Molecular Properties

Compound Name4-pentoxy-2-(4-pentylphenyl)benzoic acid
PubChem CID67863047
Molecular FormulaC23H30O3
Molecular Weight354.49 g/mol
Exact Mass354.22
IUPAC Name4-pentoxy-2-(4-pentylphenyl)benzoic acid
SMILESCCCCCOc1ccc(C(=O)O)c(-c2ccc(CCCCC)cc2)c1
InChIInChI=1S/C23H30O3/c1-3-5-7-9-18-10-12-19(13-11-18)22-17-20(26-16-8-6-4-2)14-15-21(22)23(24)25/h10-15,17H,3-9,16H2,1-2H3,(H,24,25)
InChIKeySXLIEIUKYTXPBX-UHFFFAOYSA-N
XLogP6.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.49
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-butoxyphenyl)-4-hexoxybenzoic acid
CID 70214370
4-[5-[dimethyl(trimethylsilyloxy)silyl]pentoxy]-2-[4-(4-pentylphenyl)phenyl]benzoic acid
CID 19972164
2-[4-(4-butylphenyl)phenyl]-4-(difluoromethoxy)benzoic acid
CID 67865739
4-dodecoxy-2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]benzoic acid
CID 172765540
2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]-4-undecoxybenzoic acid
CID 172773419
2-[4-(2-carboxylato-5-heptoxyphenyl)phenyl]-4-heptoxybenzoate
CID 57357640
4-(4-nonylphenoxy)carbonyl-3-(4-nonylphenyl)benzoic acid
CID 135326379
4-decoxy-2-[4-[3-(4-propylcyclohexyl)propoxy]phenyl]benzoic acid
CID 172861784
2-[4-(2-methyloctanoyl)phenyl]-4-octoxybenzoic acid
CID 67915078
4-[2-[4-[4-[[dimethyl(phenyl)silyl]methyl-dimethylsilyl]butyl]phenyl]ethyl]-2-(4-octoxyphenyl)benzoic acid
CID 67784455
2-[4-[(2S)-2-chloro-3-methylbutanoyl]oxyphenyl]-4-decoxybenzoic acid
CID 18660635
2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]-4-propoxybenzoic acid
CID 172812929

Frequently Asked Questions

What is the IUPAC name of 4-pentoxy-2-(4-pentylphenyl)benzoic acid?
The IUPAC name of 4-pentoxy-2-(4-pentylphenyl)benzoic acid (CID 67863047) is 4-pentoxy-2-(4-pentylphenyl)benzoic acid.
What is the SMILES notation for 4-pentoxy-2-(4-pentylphenyl)benzoic acid?
The canonical SMILES for 4-pentoxy-2-(4-pentylphenyl)benzoic acid is CCCCCOc1ccc(C(=O)O)c(-c2ccc(CCCCC)cc2)c1.
What is the InChIKey of 4-pentoxy-2-(4-pentylphenyl)benzoic acid?
The InChIKey is SXLIEIUKYTXPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O3/c1-3-5-7-9-18-10-12-19(13-11-18)22-17-20(26-16-8-6-4-2)14-15-21(22)23(24)25/h10-15,17H,3-9,16H2,1-2H3,(H,24,25).
What are the key properties of 4-pentoxy-2-(4-pentylphenyl)benzoic acid?
4-pentoxy-2-(4-pentylphenyl)benzoic acid has a molecular weight of 354.49 g/mol, XLogP of 6.35, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentoxy-2-(4-pentylphenyl)benzoic acid is sourced from PubChem (CID 67863047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).