4-(3-acetamido-4-octoxyphenyl)benzoic acid

C23H29NO4 — CID 22131797

IUPAC4-(3-acetamido-4-octoxyphenyl)benzoic acid
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)O)cc2)cc1NC(C)=O
InChIInChI=1S/C23H29NO4/c1-3-4-5-6-7-8-15-28-22-14-13-20(16-21(22)24-17(2)25)18-9-11-19(12-10-18)23(26)27/h9-14,16H,3-8,15H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyZBFYCWNXNLSAME-UHFFFAOYSA-N
MW383.49 g/mol
LogP5.75
Rot. Bonds11

About 4-(3-acetamido-4-octoxyphenyl)benzoic acid

4-(3-acetamido-4-octoxyphenyl)benzoic acid (PubChem CID 22131797) has the molecular formula C23H29NO4 and a molecular weight of 383.49 g/mol. Its IUPAC name is 4-(3-acetamido-4-octoxyphenyl)benzoic acid.

Molecular Properties

Compound Name4-(3-acetamido-4-octoxyphenyl)benzoic acid
PubChem CID22131797
Molecular FormulaC23H29NO4
Molecular Weight383.49 g/mol
Exact Mass383.21
IUPAC Name4-(3-acetamido-4-octoxyphenyl)benzoic acid
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)O)cc2)cc1NC(C)=O
InChIInChI=1S/C23H29NO4/c1-3-4-5-6-7-8-15-28-22-14-13-20(16-21(22)24-17(2)25)18-9-11-19(12-10-18)23(26)27/h9-14,16H,3-8,15H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyZBFYCWNXNLSAME-UHFFFAOYSA-N
XLogP5.75
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.49
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(3-acetamido-4-octoxyphenyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-fluoro-4-heptoxyphenyl)benzoic acid
CID 54109245
4-(3-fluoro-4-hexoxyphenyl)benzoic acid
CID 54340941
4-(3-amino-4-octoxyphenyl)benzoic acid
CID 22131860
4-(3-nitro-4-tridecoxyphenyl)benzoic acid
CID 102475920
3,4-di(tridecoxy)benzoic acid
CID 66940296
4-hexoxy-3-iodobenzoic acid
CID 44828901
2-octadecoxyterephthalic acid
CID 142668937
3-chloro-4-dodecoxybenzoic acid;hydrochloride
CID 67895180
3-fluoro-4-octoxybenzoic acid;hydrochloride
CID 70117838
4-octoxy-3-undec-10-enoxybenzoic acid
CID 43833889
4-[(3,4-dioctoxyphenyl)diazenyl]benzoic acid
CID 132583239
2-pentoxyterephthalic acid
CID 86182031

Frequently Asked Questions

What is the IUPAC name of 4-(3-acetamido-4-octoxyphenyl)benzoic acid?
The IUPAC name of 4-(3-acetamido-4-octoxyphenyl)benzoic acid (CID 22131797) is 4-(3-acetamido-4-octoxyphenyl)benzoic acid.
What is the SMILES notation for 4-(3-acetamido-4-octoxyphenyl)benzoic acid?
The canonical SMILES for 4-(3-acetamido-4-octoxyphenyl)benzoic acid is CCCCCCCCOc1ccc(-c2ccc(C(=O)O)cc2)cc1NC(C)=O.
What is the InChIKey of 4-(3-acetamido-4-octoxyphenyl)benzoic acid?
The InChIKey is ZBFYCWNXNLSAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO4/c1-3-4-5-6-7-8-15-28-22-14-13-20(16-21(22)24-17(2)25)18-9-11-19(12-10-18)23(26)27/h9-14,16H,3-8,15H2,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 4-(3-acetamido-4-octoxyphenyl)benzoic acid?
4-(3-acetamido-4-octoxyphenyl)benzoic acid has a molecular weight of 383.49 g/mol, XLogP of 5.75, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-acetamido-4-octoxyphenyl)benzoic acid is sourced from PubChem (CID 22131797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).