4-(4-oxo-4-phenylmethoxybutyl)benzoic acid

C18H18O4 — CID 101218136

IUPAC4-(4-oxo-4-phenylmethoxybutyl)benzoic acid
SMILESO=C(CCCc1ccc(C(=O)O)cc1)OCc1ccccc1
InChIInChI=1S/C18H18O4/c19-17(22-13-15-5-2-1-3-6-15)8-4-7-14-9-11-16(12-10-14)18(20)21/h1-3,5-6,9-12H,4,7-8,13H2,(H,20,21)
InChIKeyAYIQMIJZMRKWCJ-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.45
Rot. Bonds7

About 4-(4-oxo-4-phenylmethoxybutyl)benzoic acid

4-(4-oxo-4-phenylmethoxybutyl)benzoic acid (PubChem CID 101218136) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is 4-(4-oxo-4-phenylmethoxybutyl)benzoic acid.

Molecular Properties

Compound Name4-(4-oxo-4-phenylmethoxybutyl)benzoic acid
PubChem CID101218136
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name4-(4-oxo-4-phenylmethoxybutyl)benzoic acid
SMILESO=C(CCCc1ccc(C(=O)O)cc1)OCc1ccccc1
InChIInChI=1S/C18H18O4/c19-17(22-13-15-5-2-1-3-6-15)8-4-7-14-9-11-16(12-10-14)18(20)21/h1-3,5-6,9-12H,4,7-8,13H2,(H,20,21)
InChIKeyAYIQMIJZMRKWCJ-UHFFFAOYSA-N
XLogP3.45
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(4-oxo-4-phenylmethoxybutyl)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

benzyl 4-phenylbutanoate
CID 11961623
[4-(4-oxo-4-phenylmethoxybutyl)phenyl] benzoate
CID 141435964
benzyl 5-hydroxypentanoate
CID 19788674
azane;benzyl 3-phenylpropanoate
CID 175136325
(4-ethenylphenyl)methyl 5-phenylpentanoate
CID 102362530
benzyl 4-aminobutanoate;hydrochloride
CID 18707498
26-oxo-26-phenylmethoxyhexacosanoic acid
CID 155487553
4-(2-phenylethoxymethyl)benzoic acid
CID 28994595
benzyl 5-[4-(dimethoxyphosphorylmethyl)phenyl]pentanoate
CID 57030534
bis(3-phenylpropyl) hexanedioate
CID 59854363
benzyl 4-thiophen-2-ylbutanoate
CID 78759392
benzyl 4-[[dimethyl(4-phenylbutyl)silyl]oxy-dimethylsilyl]butanoate
CID 140798885

Frequently Asked Questions

What is the IUPAC name of 4-(4-oxo-4-phenylmethoxybutyl)benzoic acid?
The IUPAC name of 4-(4-oxo-4-phenylmethoxybutyl)benzoic acid (CID 101218136) is 4-(4-oxo-4-phenylmethoxybutyl)benzoic acid.
What is the SMILES notation for 4-(4-oxo-4-phenylmethoxybutyl)benzoic acid?
The canonical SMILES for 4-(4-oxo-4-phenylmethoxybutyl)benzoic acid is O=C(CCCc1ccc(C(=O)O)cc1)OCc1ccccc1.
What is the InChIKey of 4-(4-oxo-4-phenylmethoxybutyl)benzoic acid?
The InChIKey is AYIQMIJZMRKWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4/c19-17(22-13-15-5-2-1-3-6-15)8-4-7-14-9-11-16(12-10-14)18(20)21/h1-3,5-6,9-12H,4,7-8,13H2,(H,20,21).
What are the key properties of 4-(4-oxo-4-phenylmethoxybutyl)benzoic acid?
4-(4-oxo-4-phenylmethoxybutyl)benzoic acid has a molecular weight of 298.34 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-oxo-4-phenylmethoxybutyl)benzoic acid is sourced from PubChem (CID 101218136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).