2-chloro-5-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]benzoic acid

C16H11ClFNO3 — CID 84555269

IUPAC2-chloro-5-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]benzoic acid
SMILESO=C(/C=C/c1cccc(F)c1)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C16H11ClFNO3/c17-14-6-5-12(9-13(14)16(21)22)19-15(20)7-4-10-2-1-3-11(18)8-10/h1-9H,(H,19,20)(H,21,22)/b7-4+
InChIKeyHWJBAMVZMYMCHB-QPJJXVBHSA-N
MW319.72 g/mol
LogP3.83
Rot. Bonds4

About 2-chloro-5-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]benzoic acid

2-chloro-5-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]benzoic acid (PubChem CID 84555269) has the molecular formula C16H11ClFNO3 and a molecular weight of 319.72 g/mol. Its IUPAC name is 2-chloro-5-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]benzoic acid
PubChem CID84555269
Molecular FormulaC16H11ClFNO3
Molecular Weight319.72 g/mol
Exact Mass319.04
IUPAC Name2-chloro-5-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]benzoic acid
SMILESO=C(/C=C/c1cccc(F)c1)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C16H11ClFNO3/c17-14-6-5-12(9-13(14)16(21)22)19-15(20)7-4-10-2-1-3-11(18)8-10/h1-9H,(H,19,20)(H,21,22)/b7-4+
InChIKeyHWJBAMVZMYMCHB-QPJJXVBHSA-N
XLogP3.83
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.72
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-chloro-5-[[(E)-3-(3-fluorophenyl)prop-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

Related Compounds

(E)-3-(3-fluorophenyl)-N-pyridin-4-ylprop-2-enamide
CID 39471692
2-chloro-5-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 28677711
N-[4-chloro-3-[(2-chlorophenyl)sulfamoyl]phenyl]-3-(3-fluorophenyl)prop-2-enamide
CID 3395431
3-(3-fluorophenyl)-N-[4-(hydroxymethyl)phenyl]prop-2-enamide
CID 77042676
4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]benzamide
CID 2677129
3-(3-chlorophenyl)-N-(3,4-dichlorophenyl)prop-2-enamide
CID 3527229
N-[4-(dimethylamino)phenyl]-3-(3-fluorophenyl)prop-2-enamide
CID 78776344
3-(3,4-dichlorophenyl)-N-[3-[3-(3,4-dichlorophenyl)prop-2-enoylamino]phenyl]prop-2-enamide
CID 4675079
(E)-3-(3-fluorophenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 2678287
2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-4,5-dimethoxybenzoic acid
CID 45427989
(E)-N-(4-chloro-3-methylphenyl)-3-phenylprop-2-enamide
CID 59569556
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-phenylprop-2-enamide
CID 715676

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 2-chloro-5-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]benzoic acid (CID 84555269) is 2-chloro-5-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 2-chloro-5-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]benzoic acid is O=C(/C=C/c1cccc(F)c1)Nc1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is HWJBAMVZMYMCHB-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H11ClFNO3/c17-14-6-5-12(9-13(14)16(21)22)19-15(20)7-4-10-2-1-3-11(18)8-10/h1-9H,(H,19,20)(H,21,22)/b7-4+.
What are the key properties of 2-chloro-5-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]benzoic acid?
2-chloro-5-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]benzoic acid has a molecular weight of 319.72 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 84555269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).