4-chloro-2-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoic acid

C22H16ClNO3 — CID 164612116

IUPAC4-chloro-2-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoic acid
SMILESO=C(/C=C/c1ccc(-c2ccccc2)cc1)Nc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C22H16ClNO3/c23-18-11-12-19(22(26)27)20(14-18)24-21(25)13-8-15-6-9-17(10-7-15)16-4-2-1-3-5-16/h1-14H,(H,24,25)(H,26,27)/b13-8+
InChIKeyMHRDRACFSSVARK-MDWZMJQESA-N
MW377.83 g/mol
LogP5.36
Rot. Bonds5

About 4-chloro-2-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoic acid

4-chloro-2-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoic acid (PubChem CID 164612116) has the molecular formula C22H16ClNO3 and a molecular weight of 377.83 g/mol. Its IUPAC name is 4-chloro-2-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoic acid
PubChem CID164612116
Molecular FormulaC22H16ClNO3
Molecular Weight377.83 g/mol
Exact Mass377.08
IUPAC Name4-chloro-2-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoic acid
SMILESO=C(/C=C/c1ccc(-c2ccccc2)cc1)Nc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C22H16ClNO3/c23-18-11-12-19(22(26)27)20(14-18)24-21(25)13-8-15-6-9-17(10-7-15)16-4-2-1-3-5-16/h1-14H,(H,24,25)(H,26,27)/b13-8+
InChIKeyMHRDRACFSSVARK-MDWZMJQESA-N
XLogP5.36
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.83
LogP ≤ 55.36
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

2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-phenylbenzoic acid
CID 67342565
5-chloro-2-[3-(4-phenylphenyl)prop-2-enoylamino]benzoic acid
CID 66680842
2-[3-(4-bromophenyl)prop-2-enoylamino]-4-chlorobenzoic acid
CID 54565649
2-[3-(3,4-dichlorophenyl)prop-2-enoylamino]-4-phenylbenzoic acid
CID 69331362
4-chloro-2-[3-(4-nitrophenyl)prop-2-enoylamino]benzoic acid
CID 54421406
5-chloro-2-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid
CID 23292129
2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-4-chlorobenzoic acid
CID 23292169
4-chloro-2-[3-[2-(trifluoromethyl)phenyl]prop-2-enoylamino]benzoic acid
CID 54441739
3-(4-chlorophenyl)-N-(2,5-dichlorophenyl)prop-2-enamide
CID 3324390
4-chloro-2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 23292141
4-(2,4-difluorophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid
CID 67343940
2-[3-(4-methylphenyl)prop-2-enoylamino]benzoic acid
CID 54292145

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 4-chloro-2-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoic acid (CID 164612116) is 4-chloro-2-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 4-chloro-2-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 4-chloro-2-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoic acid is O=C(/C=C/c1ccc(-c2ccccc2)cc1)Nc1cc(Cl)ccc1C(=O)O.
What is the InChIKey of 4-chloro-2-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is MHRDRACFSSVARK-MDWZMJQESA-N. The full InChI is InChI=1S/C22H16ClNO3/c23-18-11-12-19(22(26)27)20(14-18)24-21(25)13-8-15-6-9-17(10-7-15)16-4-2-1-3-5-16/h1-14H,(H,24,25)(H,26,27)/b13-8+.
What are the key properties of 4-chloro-2-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoic acid?
4-chloro-2-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoic acid has a molecular weight of 377.83 g/mol, XLogP of 5.36, 5 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-phenylphenyl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 164612116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).