4-chloro-2-[[(E)-3-(4-chlorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid

C17H13Cl2NO3 — CID 11508548

IUPAC4-chloro-2-[[(E)-3-(4-chlorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid
SMILESC/C(=C\c1ccc(Cl)cc1)C(=O)Nc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C17H13Cl2NO3/c1-10(8-11-2-4-12(18)5-3-11)16(21)20-15-9-13(19)6-7-14(15)17(22)23/h2-9H,1H3,(H,20,21)(H,22,23)/b10-8+
InChIKeyREJKALRSHUBPIT-CSKARUKUSA-N
MW350.20 g/mol
LogP4.73
Rot. Bonds4

About 4-chloro-2-[[(E)-3-(4-chlorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid

4-chloro-2-[[(E)-3-(4-chlorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid (PubChem CID 11508548) has the molecular formula C17H13Cl2NO3 and a molecular weight of 350.20 g/mol. Its IUPAC name is 4-chloro-2-[[(E)-3-(4-chlorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[[(E)-3-(4-chlorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid
PubChem CID11508548
Molecular FormulaC17H13Cl2NO3
Molecular Weight350.20 g/mol
Exact Mass349.03
IUPAC Name4-chloro-2-[[(E)-3-(4-chlorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid
SMILESC/C(=C\c1ccc(Cl)cc1)C(=O)Nc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C17H13Cl2NO3/c1-10(8-11-2-4-12(18)5-3-11)16(21)20-15-9-13(19)6-7-14(15)17(22)23/h2-9H,1H3,(H,20,21)(H,22,23)/b10-8+
InChIKeyREJKALRSHUBPIT-CSKARUKUSA-N
XLogP4.73
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.20
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-chloro-2-[[(E)-3-(4-chlorophenyl)-2-methylprop-2-enoyl]amino]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 4-chloro-2-[[(E)-3-(4-chlorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid?
The IUPAC name of 4-chloro-2-[[(E)-3-(4-chlorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid (CID 11508548) is 4-chloro-2-[[(E)-3-(4-chlorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 4-chloro-2-[[(E)-3-(4-chlorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 4-chloro-2-[[(E)-3-(4-chlorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid is C/C(=C\c1ccc(Cl)cc1)C(=O)Nc1cc(Cl)ccc1C(=O)O.
What is the InChIKey of 4-chloro-2-[[(E)-3-(4-chlorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid?
The InChIKey is REJKALRSHUBPIT-CSKARUKUSA-N. The full InChI is InChI=1S/C17H13Cl2NO3/c1-10(8-11-2-4-12(18)5-3-11)16(21)20-15-9-13(19)6-7-14(15)17(22)23/h2-9H,1H3,(H,20,21)(H,22,23)/b10-8+.
What are the key properties of 4-chloro-2-[[(E)-3-(4-chlorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid?
4-chloro-2-[[(E)-3-(4-chlorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid has a molecular weight of 350.20 g/mol, XLogP of 4.73, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[(E)-3-(4-chlorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 11508548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).