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

C16H11Cl2NO3 — CID 23292165

IUPAC5-chloro-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzoic acid
SMILESO=C(/C=C/c1ccccc1Cl)Nc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C16H11Cl2NO3/c17-11-6-7-14(12(9-11)16(21)22)19-15(20)8-5-10-3-1-2-4-13(10)18/h1-9H,(H,19,20)(H,21,22)/b8-5+
InChIKeySOFBCOQMHWUTOU-VMPITWQZSA-N
MW336.17 g/mol
LogP4.34
Rot. Bonds4

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

5-chloro-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzoic acid (PubChem CID 23292165) has the molecular formula C16H11Cl2NO3 and a molecular weight of 336.17 g/mol. Its IUPAC name is 5-chloro-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzoic acid
PubChem CID23292165
Molecular FormulaC16H11Cl2NO3
Molecular Weight336.17 g/mol
Exact Mass335.01
IUPAC Name5-chloro-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzoic acid
SMILESO=C(/C=C/c1ccccc1Cl)Nc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C16H11Cl2NO3/c17-11-6-7-14(12(9-11)16(21)22)19-15(20)8-5-10-3-1-2-4-13(10)18/h1-9H,(H,19,20)(H,21,22)/b8-5+
InChIKeySOFBCOQMHWUTOU-VMPITWQZSA-N
XLogP4.34
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.17
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(2-benzoyl-4-chlorophenyl)-3-(2-chlorophenyl)prop-2-enamide
CID 6121168
3-(2-chlorophenyl)-N-(2,4-dichlorophenyl)prop-2-enamide
CID 966049
5-chloro-2-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid
CID 23292129
5-chloro-2-[3-(4-phenylphenyl)prop-2-enoylamino]benzoic acid
CID 66680842
2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-4-chlorobenzoic acid
CID 23292169
2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-5-chlorobenzamide
CID 53329238
3-(2-chlorophenyl)-N-(2-fluorophenyl)prop-2-enamide
CID 966058
4-chloro-2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 23292141
N-(4-bromo-2-fluorophenyl)-3-(2-chlorophenyl)prop-2-enamide
CID 4156225
3-(2-chlorophenyl)-N-(3-chlorophenyl)prop-2-enamide
CID 692536
4-chloro-2-[3-[2-(trifluoromethyl)phenyl]prop-2-enoylamino]benzoic acid
CID 54441739
3-(2,4-dichlorophenyl)-N-[2-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide
CID 1318837

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 5-chloro-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzoic acid (CID 23292165) is 5-chloro-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 5-chloro-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 5-chloro-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzoic acid is O=C(/C=C/c1ccccc1Cl)Nc1ccc(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is SOFBCOQMHWUTOU-VMPITWQZSA-N. The full InChI is InChI=1S/C16H11Cl2NO3/c17-11-6-7-14(12(9-11)16(21)22)19-15(20)8-5-10-3-1-2-4-13(10)18/h1-9H,(H,19,20)(H,21,22)/b8-5+.
What are the key properties of 5-chloro-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzoic acid?
5-chloro-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzoic acid has a molecular weight of 336.17 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 23292165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).