2-[[(E)-3-(3,4-dichlorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid

C17H13Cl2NO3 — CID 23292237

IUPAC2-[[(E)-3-(3,4-dichlorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid
SMILESC/C(=C\c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C17H13Cl2NO3/c1-10(8-11-6-7-13(18)14(19)9-11)16(21)20-15-5-3-2-4-12(15)17(22)23/h2-9H,1H3,(H,20,21)(H,22,23)/b10-8+
InChIKeyBNXVGPPJQGHXPH-CSKARUKUSA-N
MW350.20 g/mol
LogP4.73
Rot. Bonds4

About 2-[[(E)-3-(3,4-dichlorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid

2-[[(E)-3-(3,4-dichlorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid (PubChem CID 23292237) has the molecular formula C17H13Cl2NO3 and a molecular weight of 350.20 g/mol. Its IUPAC name is 2-[[(E)-3-(3,4-dichlorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(3,4-dichlorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid
PubChem CID23292237
Molecular FormulaC17H13Cl2NO3
Molecular Weight350.20 g/mol
Exact Mass349.03
IUPAC Name2-[[(E)-3-(3,4-dichlorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid
SMILESC/C(=C\c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C17H13Cl2NO3/c1-10(8-11-6-7-13(18)14(19)9-11)16(21)20-15-5-3-2-4-12(15)17(22)23/h2-9H,1H3,(H,20,21)(H,22,23)/b10-8+
InChIKeyBNXVGPPJQGHXPH-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 2-[[(E)-3-(3,4-dichlorophenyl)-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

Related Compounds

2-[[3-(3-chlorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid
CID 54488597
2-[[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid
CID 23292276
2-[[(E)-3-(3-fluorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid
CID 23292097
2-[[(E)-3-(1,3-benzodioxol-5-yl)-2-methylprop-2-enoyl]amino]benzoic acid
CID 146177751
2-[[2-methyl-3-(1-methylindol-6-yl)prop-2-enoyl]amino]benzoic acid
CID 175799674
2-[[(E)-2-methyl-3-(1-methylindol-6-yl)prop-2-enoyl]amino]benzoic acid
CID 146177777
2-[[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-2-methylprop-2-enoyl]amino]benzoic acid
CID 71299863
2-[[(E)-2-methyl-3-phenylprop-2-enoyl]amino]benzamide
CID 2187766
5-bromo-2-[[(E)-2-methyl-3-naphthalen-2-ylprop-2-enoyl]amino]benzoic acid
CID 146175455
methyl 2-[(2-methyl-3-phenylprop-2-enoyl)amino]benzoate
CID 890488
4-chloro-2-[[(E)-2-methyl-3-[4-(methylamino)phenyl]prop-2-enoyl]amino]benzoic acid
CID 18798104
2-[[(Z)-2-bromo-3-naphthalen-2-ylprop-2-enoyl]amino]benzoic acid
CID 146171757

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(3,4-dichlorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid?
The IUPAC name of 2-[[(E)-3-(3,4-dichlorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid (CID 23292237) is 2-[[(E)-3-(3,4-dichlorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(E)-3-(3,4-dichlorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 2-[[(E)-3-(3,4-dichlorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid is C/C(=C\c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[(E)-3-(3,4-dichlorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid?
The InChIKey is BNXVGPPJQGHXPH-CSKARUKUSA-N. The full InChI is InChI=1S/C17H13Cl2NO3/c1-10(8-11-6-7-13(18)14(19)9-11)16(21)20-15-5-3-2-4-12(15)17(22)23/h2-9H,1H3,(H,20,21)(H,22,23)/b10-8+.
What are the key properties of 2-[[(E)-3-(3,4-dichlorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid?
2-[[(E)-3-(3,4-dichlorophenyl)-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 2-[[(E)-3-(3,4-dichlorophenyl)-2-methylprop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 23292237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).