5-chloro-2-[3-(4-phenylphenyl)prop-2-enoylamino]benzoic acid

C22H16ClNO3 — CID 66680842

IUPAC5-chloro-2-[3-(4-phenylphenyl)prop-2-enoylamino]benzoic acid
SMILESO=C(C=Cc1ccc(-c2ccccc2)cc1)Nc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C22H16ClNO3/c23-18-11-12-20(19(14-18)22(26)27)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)
InChIKeyZJSHXNZOCAVSQA-UHFFFAOYSA-N
MW377.83 g/mol
LogP5.36
Rot. Bonds5

About 5-chloro-2-[3-(4-phenylphenyl)prop-2-enoylamino]benzoic acid

5-chloro-2-[3-(4-phenylphenyl)prop-2-enoylamino]benzoic acid (PubChem CID 66680842) has the molecular formula C22H16ClNO3 and a molecular weight of 377.83 g/mol. Its IUPAC name is 5-chloro-2-[3-(4-phenylphenyl)prop-2-enoylamino]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[3-(4-phenylphenyl)prop-2-enoylamino]benzoic acid
PubChem CID66680842
Molecular FormulaC22H16ClNO3
Molecular Weight377.83 g/mol
Exact Mass377.08
IUPAC Name5-chloro-2-[3-(4-phenylphenyl)prop-2-enoylamino]benzoic acid
SMILESO=C(C=Cc1ccc(-c2ccccc2)cc1)Nc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C22H16ClNO3/c23-18-11-12-20(19(14-18)22(26)27)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)
InChIKeyZJSHXNZOCAVSQA-UHFFFAOYSA-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

5-chloro-2-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid
CID 23292129
4-chloro-2-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoic acid
CID 164612116
2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-4-phenylbenzoic acid
CID 67342565
5-chloro-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzoic acid
CID 23292165
2-[3-(3,4-dichlorophenyl)prop-2-enoylamino]-4-phenylbenzoic acid
CID 69331362
5-bromo-2-(3-phenylprop-2-enoylamino)benzoic acid
CID 72738376
N-(2-benzoyl-4-chlorophenyl)-3-(3,4-dichlorophenyl)prop-2-enamide
CID 4184511
2-[3-(4-bromophenyl)prop-2-enoylamino]-4-chlorobenzoic acid
CID 54565649
N-(2-benzoyl-4-chlorophenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 4652681
2-[3-(4-methylphenyl)prop-2-enoylamino]benzoic acid
CID 54292145
3-(4-chlorophenyl)-N-(2,5-dichlorophenyl)prop-2-enamide
CID 3324390
4-chloro-2-[3-(4-nitrophenyl)prop-2-enoylamino]benzoic acid
CID 54421406

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[3-(4-phenylphenyl)prop-2-enoylamino]benzoic acid?
The IUPAC name of 5-chloro-2-[3-(4-phenylphenyl)prop-2-enoylamino]benzoic acid (CID 66680842) is 5-chloro-2-[3-(4-phenylphenyl)prop-2-enoylamino]benzoic acid.
What is the SMILES notation for 5-chloro-2-[3-(4-phenylphenyl)prop-2-enoylamino]benzoic acid?
The canonical SMILES for 5-chloro-2-[3-(4-phenylphenyl)prop-2-enoylamino]benzoic acid is O=C(C=Cc1ccc(-c2ccccc2)cc1)Nc1ccc(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-2-[3-(4-phenylphenyl)prop-2-enoylamino]benzoic acid?
The InChIKey is ZJSHXNZOCAVSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClNO3/c23-18-11-12-20(19(14-18)22(26)27)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).
What are the key properties of 5-chloro-2-[3-(4-phenylphenyl)prop-2-enoylamino]benzoic acid?
5-chloro-2-[3-(4-phenylphenyl)prop-2-enoylamino]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 5-chloro-2-[3-(4-phenylphenyl)prop-2-enoylamino]benzoic acid is sourced from PubChem (CID 66680842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).