2-[4-[3-(N-benzoyl-4-chloroanilino)propyl]phenoxy]acetic acid

C24H22ClNO4 — CID 127028521

IUPAC2-[4-[3-(N-benzoyl-4-chloroanilino)propyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(CCCN(C(=O)c2ccccc2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H22ClNO4/c25-20-10-12-21(13-11-20)26(24(29)19-6-2-1-3-7-19)16-4-5-18-8-14-22(15-9-18)30-17-23(27)28/h1-3,6-15H,4-5,16-17H2,(H,27,28)
InChIKeyPAOGTZSPSKTEIY-UHFFFAOYSA-N
MW423.90 g/mol
LogP5.08
Rot. Bonds9

About 2-[4-[3-(N-benzoyl-4-chloroanilino)propyl]phenoxy]acetic acid

2-[4-[3-(N-benzoyl-4-chloroanilino)propyl]phenoxy]acetic acid (PubChem CID 127028521) has the molecular formula C24H22ClNO4 and a molecular weight of 423.90 g/mol. Its IUPAC name is 2-[4-[3-(N-benzoyl-4-chloroanilino)propyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(N-benzoyl-4-chloroanilino)propyl]phenoxy]acetic acid
PubChem CID127028521
Molecular FormulaC24H22ClNO4
Molecular Weight423.90 g/mol
Exact Mass423.12
IUPAC Name2-[4-[3-(N-benzoyl-4-chloroanilino)propyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(CCCN(C(=O)c2ccccc2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H22ClNO4/c25-20-10-12-21(13-11-20)26(24(29)19-6-2-1-3-7-19)16-4-5-18-8-14-22(15-9-18)30-17-23(27)28/h1-3,6-15H,4-5,16-17H2,(H,27,28)
InChIKeyPAOGTZSPSKTEIY-UHFFFAOYSA-N
XLogP5.08
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.90
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-[3-(N-benzoyl-4-chloroanilino)propyl]phenoxy]acetic 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-[3-(N-benzoyl-4-chloroanilino)propyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[3-(N-benzoyl-4-chloroanilino)propyl]phenoxy]acetic acid (CID 127028521) is 2-[4-[3-(N-benzoyl-4-chloroanilino)propyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[3-(N-benzoyl-4-chloroanilino)propyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[3-(N-benzoyl-4-chloroanilino)propyl]phenoxy]acetic acid is O=C(O)COc1ccc(CCCN(C(=O)c2ccccc2)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[4-[3-(N-benzoyl-4-chloroanilino)propyl]phenoxy]acetic acid?
The InChIKey is PAOGTZSPSKTEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClNO4/c25-20-10-12-21(13-11-20)26(24(29)19-6-2-1-3-7-19)16-4-5-18-8-14-22(15-9-18)30-17-23(27)28/h1-3,6-15H,4-5,16-17H2,(H,27,28).
What are the key properties of 2-[4-[3-(N-benzoyl-4-chloroanilino)propyl]phenoxy]acetic acid?
2-[4-[3-(N-benzoyl-4-chloroanilino)propyl]phenoxy]acetic acid has a molecular weight of 423.90 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(N-benzoyl-4-chloroanilino)propyl]phenoxy]acetic acid is sourced from PubChem (CID 127028521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).