4-[[(E)-2-[(2-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]benzoate

C23H15BrClN2O4- — CID 2247828

IUPAC4-[[(E)-2-[(2-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]benzoate
SMILESO=C(Nc1ccc(C(=O)[O-])cc1)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccccc1Br
InChIInChI=1S/C23H16BrClN2O4/c24-19-4-2-1-3-18(19)21(28)27-20(13-14-5-9-16(25)10-6-14)22(29)26-17-11-7-15(8-12-17)23(30)31/h1-13H,(H,26,29)(H,27,28)(H,30,31)/p-1/b20-13+
InChIKeyXZNNBZZZQKJFSU-DEDYPNTBSA-M
MW498.74 g/mol
LogP3.88
Rot. Bonds6

About 4-[[(E)-2-[(2-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]benzoate

4-[[(E)-2-[(2-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]benzoate (PubChem CID 2247828) has the molecular formula C23H15BrClN2O4- and a molecular weight of 498.74 g/mol. Its IUPAC name is 4-[[(E)-2-[(2-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Name4-[[(E)-2-[(2-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]benzoate
PubChem CID2247828
Molecular FormulaC23H15BrClN2O4-
Molecular Weight498.74 g/mol
Exact Mass496.99
IUPAC Name4-[[(E)-2-[(2-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]benzoate
SMILESO=C(Nc1ccc(C(=O)[O-])cc1)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccccc1Br
InChIInChI=1S/C23H16BrClN2O4/c24-19-4-2-1-3-18(19)21(28)27-20(13-14-5-9-16(25)10-6-14)22(29)26-17-11-7-15(8-12-17)23(30)31/h1-13H,(H,26,29)(H,27,28)(H,30,31)/p-1/b20-13+
InChIKeyXZNNBZZZQKJFSU-DEDYPNTBSA-M
XLogP3.88
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.74
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-[(2-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid
CID 2888800
N-[(Z)-3-(4-chloroanilino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6511350
(2R)-2-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoic acid
CID 2257706
2-bromo-N-[3-(butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2928761
4-[(2-bromobenzoyl)carbamothioylamino]benzoate
CID 7316279
N-[3-(4-chloroanilino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide
CID 4553025
N-[(Z)-1-(4-chlorophenyl)-3-(4-fluoroanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 53329743
2-bromo-N-[(E)-3-(2,4-dichloroanilino)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 46496652
N-[(Z)-3-(3-chloro-5-methylanilino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 53329742
N-[(E)-1-(4-chlorophenyl)-3-(4-methoxyanilino)-3-oxoprop-1-en-2-yl]-2-methylbenzamide
CID 40621986
N-[(Z)-3-(4-chloroanilino)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 2193641
2-bromo-N-[1-(4-chlorophenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 1327985

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-2-[(2-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]benzoate?
The IUPAC name of 4-[[(E)-2-[(2-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]benzoate (CID 2247828) is 4-[[(E)-2-[(2-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for 4-[[(E)-2-[(2-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for 4-[[(E)-2-[(2-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]benzoate is O=C(Nc1ccc(C(=O)[O-])cc1)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccccc1Br.
What is the InChIKey of 4-[[(E)-2-[(2-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]benzoate?
The InChIKey is XZNNBZZZQKJFSU-DEDYPNTBSA-M. The full InChI is InChI=1S/C23H16BrClN2O4/c24-19-4-2-1-3-18(19)21(28)27-20(13-14-5-9-16(25)10-6-14)22(29)26-17-11-7-15(8-12-17)23(30)31/h1-13H,(H,26,29)(H,27,28)(H,30,31)/p-1/b20-13+.
What are the key properties of 4-[[(E)-2-[(2-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]benzoate?
4-[[(E)-2-[(2-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]benzoate has a molecular weight of 498.74 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-2-[(2-bromobenzoyl)amino]-3-(4-chlorophenyl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 2247828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).