2-(4-butoxyphenyl)-4-hexoxybenzoic acid

C23H30O4 — CID 70214370

IUPAC2-(4-butoxyphenyl)-4-hexoxybenzoic acid
SMILESCCCCCCOc1ccc(C(=O)O)c(-c2ccc(OCCCC)cc2)c1
InChIInChI=1S/C23H30O4/c1-3-5-7-8-16-27-20-13-14-21(23(24)25)22(17-20)18-9-11-19(12-10-18)26-15-6-4-2/h9-14,17H,3-8,15-16H2,1-2H3,(H,24,25)
InChIKeyMAOQNBVSMJKUGS-UHFFFAOYSA-N
MW370.49 g/mol
LogP6.19
Rot. Bonds12

About 2-(4-butoxyphenyl)-4-hexoxybenzoic acid

2-(4-butoxyphenyl)-4-hexoxybenzoic acid (PubChem CID 70214370) has the molecular formula C23H30O4 and a molecular weight of 370.49 g/mol. Its IUPAC name is 2-(4-butoxyphenyl)-4-hexoxybenzoic acid.

Molecular Properties

Compound Name2-(4-butoxyphenyl)-4-hexoxybenzoic acid
PubChem CID70214370
Molecular FormulaC23H30O4
Molecular Weight370.49 g/mol
Exact Mass370.21
IUPAC Name2-(4-butoxyphenyl)-4-hexoxybenzoic acid
SMILESCCCCCCOc1ccc(C(=O)O)c(-c2ccc(OCCCC)cc2)c1
InChIInChI=1S/C23H30O4/c1-3-5-7-8-16-27-20-13-14-21(23(24)25)22(17-20)18-9-11-19(12-10-18)26-15-6-4-2/h9-14,17H,3-8,15-16H2,1-2H3,(H,24,25)
InChIKeyMAOQNBVSMJKUGS-UHFFFAOYSA-N
XLogP6.19
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.49
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-pentoxy-2-(4-pentylphenyl)benzoic acid
CID 67863047
2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]-4-undecoxybenzoic acid
CID 172773419
4-dodecoxy-2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]benzoic acid
CID 172765540
4-decoxy-2-[4-[3-(4-propylcyclohexyl)propoxy]phenyl]benzoic acid
CID 172861784
2-[4-(2-carboxylato-5-heptoxyphenyl)phenyl]-4-heptoxybenzoate
CID 57357640
2-(4-decoxyphenyl)benzoic acid
CID 19898368
2-[4-(2-methyloctanoyl)phenyl]-4-octoxybenzoic acid
CID 67915078
4-ethoxy-2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]benzoic acid
CID 172717464
2-[4-[(2S)-2-chloro-3-methylbutanoyl]oxyphenyl]-4-decoxybenzoic acid
CID 18660635
4-[2-(4-nonoxyphenyl)-4-octoxyphenyl]benzoic acid
CID 67789630
2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]-4-propoxybenzoic acid
CID 172812929
4-decoxy-2-hexoxybenzoic acid
CID 141156533

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxyphenyl)-4-hexoxybenzoic acid?
The IUPAC name of 2-(4-butoxyphenyl)-4-hexoxybenzoic acid (CID 70214370) is 2-(4-butoxyphenyl)-4-hexoxybenzoic acid.
What is the SMILES notation for 2-(4-butoxyphenyl)-4-hexoxybenzoic acid?
The canonical SMILES for 2-(4-butoxyphenyl)-4-hexoxybenzoic acid is CCCCCCOc1ccc(C(=O)O)c(-c2ccc(OCCCC)cc2)c1.
What is the InChIKey of 2-(4-butoxyphenyl)-4-hexoxybenzoic acid?
The InChIKey is MAOQNBVSMJKUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O4/c1-3-5-7-8-16-27-20-13-14-21(23(24)25)22(17-20)18-9-11-19(12-10-18)26-15-6-4-2/h9-14,17H,3-8,15-16H2,1-2H3,(H,24,25).
What are the key properties of 2-(4-butoxyphenyl)-4-hexoxybenzoic acid?
2-(4-butoxyphenyl)-4-hexoxybenzoic acid has a molecular weight of 370.49 g/mol, XLogP of 6.19, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxyphenyl)-4-hexoxybenzoic acid is sourced from PubChem (CID 70214370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).