N-(4-bromophenyl)-4-hydroxy-2-oxo-4-phenylbut-3-enamide

C16H12BrNO3 — CID 790030

IUPACN-(4-bromophenyl)-4-hydroxy-2-oxo-4-phenylbut-3-enamide
SMILESO=C(C=C(O)c1ccccc1)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C16H12BrNO3/c17-12-6-8-13(9-7-12)18-16(21)15(20)10-14(19)11-4-2-1-3-5-11/h1-10,19H,(H,18,21)
InChIKeyRTQOIFHOQSXXAV-UHFFFAOYSA-N
MW346.18 g/mol
LogP3.56
Rot. Bonds4

About N-(4-bromophenyl)-4-hydroxy-2-oxo-4-phenylbut-3-enamide

N-(4-bromophenyl)-4-hydroxy-2-oxo-4-phenylbut-3-enamide (PubChem CID 790030) has the molecular formula C16H12BrNO3 and a molecular weight of 346.18 g/mol. Its IUPAC name is N-(4-bromophenyl)-4-hydroxy-2-oxo-4-phenylbut-3-enamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-4-hydroxy-2-oxo-4-phenylbut-3-enamide
PubChem CID790030
Molecular FormulaC16H12BrNO3
Molecular Weight346.18 g/mol
Exact Mass345.00
IUPAC NameN-(4-bromophenyl)-4-hydroxy-2-oxo-4-phenylbut-3-enamide
SMILESO=C(C=C(O)c1ccccc1)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C16H12BrNO3/c17-12-6-8-13(9-7-12)18-16(21)15(20)10-14(19)11-4-2-1-3-5-11/h1-10,19H,(H,18,21)
InChIKeyRTQOIFHOQSXXAV-UHFFFAOYSA-N
XLogP3.56
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-(4-bromophenyl)-4-hydroxy-4-(3-methoxyphenyl)-2-oxobut-3-enamide
CID 46248684
N-(4-bromophenyl)-2-oxo-2-phenylacetamide
CID 15620422
N-(4-bromophenyl)-3-oxo-2-phenylprop-2-enamide
CID 176534523
(Z)-2-(4-bromoanilino)-4-oxo-4-phenylbut-2-enoic acid
CID 17387425
2-anilino-N-(4-bromophenyl)-2-sulfanylideneacetamide
CID 717412
4-(4-bromophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-hydroxy-2-oxobut-3-enamide
CID 4274189
N-(2-chloro-4-methylphenyl)-4-hydroxy-2-oxo-4-phenylbut-3-enamide
CID 3437809
methyl 2-[(4-hydroxy-2-oxo-4-phenylbut-3-enoyl)amino]benzoate
CID 908598
(Z)-N-(4-ethylphenyl)-4-hydroxy-4-(3-methoxyphenyl)-2-oxobut-3-enamide
CID 46248677
2-bromo-N-(4-bromophenyl)but-2-enamide
CID 54554257
N-(4-bromophenyl)-N'-[(2-bromophenyl)methylideneamino]oxamide
CID 3506666
N-(4-bromophenyl)-4-phenylbenzamide
CID 1081912

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-4-hydroxy-2-oxo-4-phenylbut-3-enamide?
The IUPAC name of N-(4-bromophenyl)-4-hydroxy-2-oxo-4-phenylbut-3-enamide (CID 790030) is N-(4-bromophenyl)-4-hydroxy-2-oxo-4-phenylbut-3-enamide.
What is the SMILES notation for N-(4-bromophenyl)-4-hydroxy-2-oxo-4-phenylbut-3-enamide?
The canonical SMILES for N-(4-bromophenyl)-4-hydroxy-2-oxo-4-phenylbut-3-enamide is O=C(C=C(O)c1ccccc1)C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-4-hydroxy-2-oxo-4-phenylbut-3-enamide?
The InChIKey is RTQOIFHOQSXXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO3/c17-12-6-8-13(9-7-12)18-16(21)15(20)10-14(19)11-4-2-1-3-5-11/h1-10,19H,(H,18,21).
What are the key properties of N-(4-bromophenyl)-4-hydroxy-2-oxo-4-phenylbut-3-enamide?
N-(4-bromophenyl)-4-hydroxy-2-oxo-4-phenylbut-3-enamide has a molecular weight of 346.18 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-4-hydroxy-2-oxo-4-phenylbut-3-enamide is sourced from PubChem (CID 790030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).