4-[benzyl(oxolan-2-ylmethyl)carbamoyl]benzoic acid

C20H21NO4 — CID 119182310

IUPAC4-[benzyl(oxolan-2-ylmethyl)carbamoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)N(Cc2ccccc2)CC2CCCO2)cc1
InChIInChI=1S/C20H21NO4/c22-19(16-8-10-17(11-9-16)20(23)24)21(14-18-7-4-12-25-18)13-15-5-2-1-3-6-15/h1-3,5-6,8-11,18H,4,7,12-14H2,(H,23,24)
InChIKeyPQYBOBKIOWDFTE-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.21
Rot. Bonds6

About 4-[benzyl(oxolan-2-ylmethyl)carbamoyl]benzoic acid

4-[benzyl(oxolan-2-ylmethyl)carbamoyl]benzoic acid (PubChem CID 119182310) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is 4-[benzyl(oxolan-2-ylmethyl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[benzyl(oxolan-2-ylmethyl)carbamoyl]benzoic acid
PubChem CID119182310
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name4-[benzyl(oxolan-2-ylmethyl)carbamoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)N(Cc2ccccc2)CC2CCCO2)cc1
InChIInChI=1S/C20H21NO4/c22-19(16-8-10-17(11-9-16)20(23)24)21(14-18-7-4-12-25-18)13-15-5-2-1-3-6-15/h1-3,5-6,8-11,18H,4,7,12-14H2,(H,23,24)
InChIKeyPQYBOBKIOWDFTE-UHFFFAOYSA-N
XLogP3.21
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[benzyl(oxolan-2-ylmethyl)carbamoyl]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-[benzyl(oxolan-2-ylmethyl)amino]-3-oxopropyl]benzoic acid
CID 119182305
4-[benzyl-[[(2R)-oxolan-2-yl]methyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 129467722
3-amino-N-benzyl-N-(oxolan-2-ylmethyl)propanamide;hydrochloride
CID 119302483
5-[benzyl(oxolan-2-ylmethyl)carbamoyl]-2-ethylfuran-3-carboxylic acid
CID 120821378
(2S)-2-amino-N-benzyl-N-(oxolan-2-ylmethyl)propanamide
CID 119302482
2-chloro-N-[(4-chlorophenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 19118818
2-(4-aminophenyl)-N-benzyl-N-(oxolan-2-ylmethyl)acetamide
CID 119747350
N-[(2-hydroxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-4-(trifluoromethyl)benzamide
CID 78798860
4-(dibenzylcarbamoyl)benzoic acid
CID 67563328
(2S)-N-benzyl-2-methylsulfonyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 97061654
2-fluoro-N-[(4-fluorophenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 51895882
4-amino-N-benzyl-N-(oxolan-2-ylmethyl)pentanamide
CID 120561181

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(oxolan-2-ylmethyl)carbamoyl]benzoic acid?
The IUPAC name of 4-[benzyl(oxolan-2-ylmethyl)carbamoyl]benzoic acid (CID 119182310) is 4-[benzyl(oxolan-2-ylmethyl)carbamoyl]benzoic acid.
What is the SMILES notation for 4-[benzyl(oxolan-2-ylmethyl)carbamoyl]benzoic acid?
The canonical SMILES for 4-[benzyl(oxolan-2-ylmethyl)carbamoyl]benzoic acid is O=C(O)c1ccc(C(=O)N(Cc2ccccc2)CC2CCCO2)cc1.
What is the InChIKey of 4-[benzyl(oxolan-2-ylmethyl)carbamoyl]benzoic acid?
The InChIKey is PQYBOBKIOWDFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c22-19(16-8-10-17(11-9-16)20(23)24)21(14-18-7-4-12-25-18)13-15-5-2-1-3-6-15/h1-3,5-6,8-11,18H,4,7,12-14H2,(H,23,24).
What are the key properties of 4-[benzyl(oxolan-2-ylmethyl)carbamoyl]benzoic acid?
4-[benzyl(oxolan-2-ylmethyl)carbamoyl]benzoic acid has a molecular weight of 339.39 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl(oxolan-2-ylmethyl)carbamoyl]benzoic acid is sourced from PubChem (CID 119182310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).