2-[4-[(2-ethylquinolin-4-yl)oxymethyl]phenyl]benzoic acid

C25H21NO3 — CID 10475047

IUPAC2-[4-[(2-ethylquinolin-4-yl)oxymethyl]phenyl]benzoic acid
SMILESCCc1cc(OCc2ccc(-c3ccccc3C(=O)O)cc2)c2ccccc2n1
InChIInChI=1S/C25H21NO3/c1-2-19-15-24(22-9-5-6-10-23(22)26-19)29-16-17-11-13-18(14-12-17)20-7-3-4-8-21(20)25(27)28/h3-15H,2,16H2,1H3,(H,27,28)
InChIKeyIGFIMRXLCYJXCW-UHFFFAOYSA-N
MW383.45 g/mol
LogP5.74
Rot. Bonds6

About 2-[4-[(2-ethylquinolin-4-yl)oxymethyl]phenyl]benzoic acid

2-[4-[(2-ethylquinolin-4-yl)oxymethyl]phenyl]benzoic acid (PubChem CID 10475047) has the molecular formula C25H21NO3 and a molecular weight of 383.45 g/mol. Its IUPAC name is 2-[4-[(2-ethylquinolin-4-yl)oxymethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(2-ethylquinolin-4-yl)oxymethyl]phenyl]benzoic acid
PubChem CID10475047
Molecular FormulaC25H21NO3
Molecular Weight383.45 g/mol
Exact Mass383.15
IUPAC Name2-[4-[(2-ethylquinolin-4-yl)oxymethyl]phenyl]benzoic acid
SMILESCCc1cc(OCc2ccc(-c3ccccc3C(=O)O)cc2)c2ccccc2n1
InChIInChI=1S/C25H21NO3/c1-2-19-15-24(22-9-5-6-10-23(22)26-19)29-16-17-11-13-18(14-12-17)20-7-3-4-8-21(20)25(27)28/h3-15H,2,16H2,1H3,(H,27,28)
InChIKeyIGFIMRXLCYJXCW-UHFFFAOYSA-N
XLogP5.74
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.45
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-[(2-ethylquinolin-4-yl)oxymethyl]phenyl]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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-ethylquinolin-4-yl)oxymethyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(2-ethylquinolin-4-yl)oxymethyl]phenyl]benzoic acid (CID 10475047) is 2-[4-[(2-ethylquinolin-4-yl)oxymethyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(2-ethylquinolin-4-yl)oxymethyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(2-ethylquinolin-4-yl)oxymethyl]phenyl]benzoic acid is CCc1cc(OCc2ccc(-c3ccccc3C(=O)O)cc2)c2ccccc2n1.
What is the InChIKey of 2-[4-[(2-ethylquinolin-4-yl)oxymethyl]phenyl]benzoic acid?
The InChIKey is IGFIMRXLCYJXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO3/c1-2-19-15-24(22-9-5-6-10-23(22)26-19)29-16-17-11-13-18(14-12-17)20-7-3-4-8-21(20)25(27)28/h3-15H,2,16H2,1H3,(H,27,28).
What are the key properties of 2-[4-[(2-ethylquinolin-4-yl)oxymethyl]phenyl]benzoic acid?
2-[4-[(2-ethylquinolin-4-yl)oxymethyl]phenyl]benzoic acid has a molecular weight of 383.45 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-ethylquinolin-4-yl)oxymethyl]phenyl]benzoic acid is sourced from PubChem (CID 10475047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).