3-[3-(3-cyanophenyl)-2-oxopropoxy]benzoic acid

C17H13NO4 — CID 159873424

IUPAC3-[3-(3-cyanophenyl)-2-oxopropoxy]benzoic acid
SMILESN#Cc1cccc(CC(=O)COc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C17H13NO4/c18-10-13-4-1-3-12(7-13)8-15(19)11-22-16-6-2-5-14(9-16)17(20)21/h1-7,9H,8,11H2,(H,20,21)
InChIKeyNXSPDVBMCXRUPH-UHFFFAOYSA-N
MW295.29 g/mol
LogP2.45
Rot. Bonds6

About 3-[3-(3-cyanophenyl)-2-oxopropoxy]benzoic acid

3-[3-(3-cyanophenyl)-2-oxopropoxy]benzoic acid (PubChem CID 159873424) has the molecular formula C17H13NO4 and a molecular weight of 295.29 g/mol. Its IUPAC name is 3-[3-(3-cyanophenyl)-2-oxopropoxy]benzoic acid.

Molecular Properties

Compound Name3-[3-(3-cyanophenyl)-2-oxopropoxy]benzoic acid
PubChem CID159873424
Molecular FormulaC17H13NO4
Molecular Weight295.29 g/mol
Exact Mass295.08
IUPAC Name3-[3-(3-cyanophenyl)-2-oxopropoxy]benzoic acid
SMILESN#Cc1cccc(CC(=O)COc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C17H13NO4/c18-10-13-4-1-3-12(7-13)8-15(19)11-22-16-6-2-5-14(9-16)17(20)21/h1-7,9H,8,11H2,(H,20,21)
InChIKeyNXSPDVBMCXRUPH-UHFFFAOYSA-N
XLogP2.45
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[3-(3-cyanophenyl)-2-oxopropoxy]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

3-[3-(4-fluorophenyl)-2-oxopropoxy]benzonitrile
CID 62030654
3-[3-(4-bromophenoxy)-2-oxopropyl]benzoic acid
CID 58156842
3-[2-oxo-3-(4-phenylmethoxyphenoxy)propyl]benzoic acid
CID 58156785
1-(3-acetylphenoxy)-3-phenylpropan-2-one
CID 62030816
3-(azanylidyne(113C)methyl)(13C)benzoic acid
CID 76973042
3-cyanobenzoic acid;silver
CID 88821173
3-(2-oxopentoxy)benzonitrile
CID 62044494
3-[(3-cyanophenoxy)methyl]-4-fluorobenzoic acid
CID 107451983
3-[[(3-cyanophenyl)methyl-methylamino]methyl]benzoic acid
CID 62970028
3-(3-aminooxy-2-oxopropyl)benzoic acid
CID 157077085
3-[2-(3-phenoxyphenyl)acetyl]benzonitrile
CID 2824051
N-benzyl-2-(3-cyanophenoxy)acetamide
CID 2591402

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-cyanophenyl)-2-oxopropoxy]benzoic acid?
The IUPAC name of 3-[3-(3-cyanophenyl)-2-oxopropoxy]benzoic acid (CID 159873424) is 3-[3-(3-cyanophenyl)-2-oxopropoxy]benzoic acid.
What is the SMILES notation for 3-[3-(3-cyanophenyl)-2-oxopropoxy]benzoic acid?
The canonical SMILES for 3-[3-(3-cyanophenyl)-2-oxopropoxy]benzoic acid is N#Cc1cccc(CC(=O)COc2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[3-(3-cyanophenyl)-2-oxopropoxy]benzoic acid?
The InChIKey is NXSPDVBMCXRUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO4/c18-10-13-4-1-3-12(7-13)8-15(19)11-22-16-6-2-5-14(9-16)17(20)21/h1-7,9H,8,11H2,(H,20,21).
What are the key properties of 3-[3-(3-cyanophenyl)-2-oxopropoxy]benzoic acid?
3-[3-(3-cyanophenyl)-2-oxopropoxy]benzoic acid has a molecular weight of 295.29 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-cyanophenyl)-2-oxopropoxy]benzoic acid is sourced from PubChem (CID 159873424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).