2-[3-(3,4-dichlorophenyl)prop-2-enoylamino]-4-phenylbenzoic acid

C22H15Cl2NO3 — CID 69331362

IUPAC2-[3-(3,4-dichlorophenyl)prop-2-enoylamino]-4-phenylbenzoic acid
SMILESO=C(C=Cc1ccc(Cl)c(Cl)c1)Nc1cc(-c2ccccc2)ccc1C(=O)O
InChIInChI=1S/C22H15Cl2NO3/c23-18-10-6-14(12-19(18)24)7-11-21(26)25-20-13-16(8-9-17(20)22(27)28)15-4-2-1-3-5-15/h1-13H,(H,25,26)(H,27,28)
InChIKeySDXFKFVAIYYSJK-UHFFFAOYSA-N
MW412.27 g/mol
LogP6.01
Rot. Bonds5

About 2-[3-(3,4-dichlorophenyl)prop-2-enoylamino]-4-phenylbenzoic acid

2-[3-(3,4-dichlorophenyl)prop-2-enoylamino]-4-phenylbenzoic acid (PubChem CID 69331362) has the molecular formula C22H15Cl2NO3 and a molecular weight of 412.27 g/mol. Its IUPAC name is 2-[3-(3,4-dichlorophenyl)prop-2-enoylamino]-4-phenylbenzoic acid.

Molecular Properties

Compound Name2-[3-(3,4-dichlorophenyl)prop-2-enoylamino]-4-phenylbenzoic acid
PubChem CID69331362
Molecular FormulaC22H15Cl2NO3
Molecular Weight412.27 g/mol
Exact Mass411.04
IUPAC Name2-[3-(3,4-dichlorophenyl)prop-2-enoylamino]-4-phenylbenzoic acid
SMILESO=C(C=Cc1ccc(Cl)c(Cl)c1)Nc1cc(-c2ccccc2)ccc1C(=O)O
InChIInChI=1S/C22H15Cl2NO3/c23-18-10-6-14(12-19(18)24)7-11-21(26)25-20-13-16(8-9-17(20)22(27)28)15-4-2-1-3-5-15/h1-13H,(H,25,26)(H,27,28)
InChIKeySDXFKFVAIYYSJK-UHFFFAOYSA-N
XLogP6.01
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.27
LogP ≤ 56.01
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
4-chloro-2-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoic acid
CID 164612116
2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-4-phenoxybenzoic acid
CID 67343527
2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-4-phenylbenzoic acid
CID 67344097
5-chloro-2-[3-(4-phenylphenyl)prop-2-enoylamino]benzoic acid
CID 66680842
2-[[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 18863167
N-(2-benzoyl-4-chlorophenyl)-3-(3,4-dichlorophenyl)prop-2-enamide
CID 4184511
2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]thiophene-3-carboxylic acid
CID 43171494
N-(2-chloro-3-pyridinyl)-3-(3,4-dichlorophenyl)prop-2-enamide
CID 4676638
(E)-N-(2-chloro-3-pyridinyl)-3-(3,4-dichlorophenyl)prop-2-enamide
CID 6183154
3-(3,4-dichlorophenyl)-N-[3-[3-(3,4-dichlorophenyl)prop-2-enoylamino]phenyl]prop-2-enamide
CID 4675079
(E)-3-(3,4-dichlorophenyl)-N-[2-(methanesulfonamido)phenyl]prop-2-enamide
CID 35368313

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dichlorophenyl)prop-2-enoylamino]-4-phenylbenzoic acid?
The IUPAC name of 2-[3-(3,4-dichlorophenyl)prop-2-enoylamino]-4-phenylbenzoic acid (CID 69331362) is 2-[3-(3,4-dichlorophenyl)prop-2-enoylamino]-4-phenylbenzoic acid.
What is the SMILES notation for 2-[3-(3,4-dichlorophenyl)prop-2-enoylamino]-4-phenylbenzoic acid?
The canonical SMILES for 2-[3-(3,4-dichlorophenyl)prop-2-enoylamino]-4-phenylbenzoic acid is O=C(C=Cc1ccc(Cl)c(Cl)c1)Nc1cc(-c2ccccc2)ccc1C(=O)O.
What is the InChIKey of 2-[3-(3,4-dichlorophenyl)prop-2-enoylamino]-4-phenylbenzoic acid?
The InChIKey is SDXFKFVAIYYSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2NO3/c23-18-10-6-14(12-19(18)24)7-11-21(26)25-20-13-16(8-9-17(20)22(27)28)15-4-2-1-3-5-15/h1-13H,(H,25,26)(H,27,28).
What are the key properties of 2-[3-(3,4-dichlorophenyl)prop-2-enoylamino]-4-phenylbenzoic acid?
2-[3-(3,4-dichlorophenyl)prop-2-enoylamino]-4-phenylbenzoic acid has a molecular weight of 412.27 g/mol, XLogP of 6.01, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dichlorophenyl)prop-2-enoylamino]-4-phenylbenzoic acid is sourced from PubChem (CID 69331362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).