3-[[(Z)-2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate

C23H16BrN2O4- — CID 2269702

IUPAC3-[[(Z)-2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate
SMILESO=C(Nc1cccc(C(=O)[O-])c1)/C(=C/c1ccccc1)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C23H17BrN2O4/c24-18-11-9-16(10-12-18)21(27)26-20(13-15-5-2-1-3-6-15)22(28)25-19-8-4-7-17(14-19)23(29)30/h1-14H,(H,25,28)(H,26,27)(H,29,30)/p-1/b20-13-
InChIKeyXMTZYOWLXBONQB-MOSHPQCFSA-M
MW464.30 g/mol
LogP3.22
Rot. Bonds6

About 3-[[(Z)-2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate

3-[[(Z)-2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate (PubChem CID 2269702) has the molecular formula C23H16BrN2O4- and a molecular weight of 464.30 g/mol. Its IUPAC name is 3-[[(Z)-2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Name3-[[(Z)-2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate
PubChem CID2269702
Molecular FormulaC23H16BrN2O4-
Molecular Weight464.30 g/mol
Exact Mass463.03
IUPAC Name3-[[(Z)-2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate
SMILESO=C(Nc1cccc(C(=O)[O-])c1)/C(=C/c1ccccc1)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C23H17BrN2O4/c24-18-11-9-16(10-12-18)21(27)26-20(13-15-5-2-1-3-6-15)22(28)25-19-8-4-7-17(14-19)23(29)30/h1-14H,(H,25,28)(H,26,27)(H,29,30)/p-1/b20-13-
InChIKeyXMTZYOWLXBONQB-MOSHPQCFSA-M
XLogP3.22
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.30
LogP ≤ 53.22
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

3-[[2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid
CID 2887876
3-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate
CID 7376056
N-[(Z)-3-(3-bromoanilino)-3-oxo-1-pyridin-4-ylprop-1-en-2-yl]benzamide
CID 20831595
N-[(E)-3-(3-acetylanilino)-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 2255114
1-N,4-N-bis[(E)-3-anilino-3-oxo-1-phenylprop-1-en-2-yl]benzene-1,4-dicarboxamide
CID 175665285
N-[3-(3-bromoanilino)-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]-4-tert-butylbenzamide
CID 3119812
3-[[(E)-2-[(2-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate
CID 2270198
3-[[(2Z,4E)-2-benzamido-5-phenylpenta-2,4-dienoyl]amino]benzoate
CID 2270659
N-[(Z)-3-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 19304807
N-[(Z)-3-(3-bromoanilino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 99902539
N-[(Z)-3-anilino-3-oxo-1-pyridin-4-ylprop-1-en-2-yl]benzamide
CID 20831494
N-[(Z)-3-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]anilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 22787855

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate?
The IUPAC name of 3-[[(Z)-2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate (CID 2269702) is 3-[[(Z)-2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate.
What is the SMILES notation for 3-[[(Z)-2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate?
The canonical SMILES for 3-[[(Z)-2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate is O=C(Nc1cccc(C(=O)[O-])c1)/C(=C/c1ccccc1)NC(=O)c1ccc(Br)cc1.
What is the InChIKey of 3-[[(Z)-2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate?
The InChIKey is XMTZYOWLXBONQB-MOSHPQCFSA-M. The full InChI is InChI=1S/C23H17BrN2O4/c24-18-11-9-16(10-12-18)21(27)26-20(13-15-5-2-1-3-6-15)22(28)25-19-8-4-7-17(14-19)23(29)30/h1-14H,(H,25,28)(H,26,27)(H,29,30)/p-1/b20-13-.
What are the key properties of 3-[[(Z)-2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate?
3-[[(Z)-2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate has a molecular weight of 464.30 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoate is sourced from PubChem (CID 2269702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).