(Z)-N-(4-bromophenyl)-4-hydroxy-4-(3-methoxyphenyl)-2-oxobut-3-enamide

C17H14BrNO4 — CID 46248684

IUPAC(Z)-N-(4-bromophenyl)-4-hydroxy-4-(3-methoxyphenyl)-2-oxobut-3-enamide
SMILESCOc1cccc(/C(O)=C/C(=O)C(=O)Nc2ccc(Br)cc2)c1
InChIInChI=1S/C17H14BrNO4/c1-23-14-4-2-3-11(9-14)15(20)10-16(21)17(22)19-13-7-5-12(18)6-8-13/h2-10,20H,1H3,(H,19,22)/b15-10-
InChIKeyBIRMJUHKRLABSA-GDNBJRDFSA-N
MW376.21 g/mol
LogP3.56
Rot. Bonds5

About (Z)-N-(4-bromophenyl)-4-hydroxy-4-(3-methoxyphenyl)-2-oxobut-3-enamide

(Z)-N-(4-bromophenyl)-4-hydroxy-4-(3-methoxyphenyl)-2-oxobut-3-enamide (PubChem CID 46248684) has the molecular formula C17H14BrNO4 and a molecular weight of 376.21 g/mol. Its IUPAC name is (Z)-N-(4-bromophenyl)-4-hydroxy-4-(3-methoxyphenyl)-2-oxobut-3-enamide.

Molecular Properties

Compound Name(Z)-N-(4-bromophenyl)-4-hydroxy-4-(3-methoxyphenyl)-2-oxobut-3-enamide
PubChem CID46248684
Molecular FormulaC17H14BrNO4
Molecular Weight376.21 g/mol
Exact Mass375.01
IUPAC Name(Z)-N-(4-bromophenyl)-4-hydroxy-4-(3-methoxyphenyl)-2-oxobut-3-enamide
SMILESCOc1cccc(/C(O)=C/C(=O)C(=O)Nc2ccc(Br)cc2)c1
InChIInChI=1S/C17H14BrNO4/c1-23-14-4-2-3-11(9-14)15(20)10-16(21)17(22)19-13-7-5-12(18)6-8-13/h2-10,20H,1H3,(H,19,22)/b15-10-
InChIKeyBIRMJUHKRLABSA-GDNBJRDFSA-N
XLogP3.56
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.21
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethylphenyl)-4-hydroxy-4-(3-methoxyphenyl)-2-oxobut-3-enamide
CID 46248677
N-(4-bromophenyl)-4-hydroxy-2-oxo-4-phenylbut-3-enamide
CID 790030
N-(4-bromophenyl)-2-(3-methoxyanilino)-2-sulfanylideneacetamide
CID 17386382
[2-(4-bromoanilino)-2-oxoethyl] 3-methoxybenzoate
CID 7824538
(4-bromophenyl)-(3-methoxyphenyl)methanone
CID 2757032
4-(2,5-dimethoxyphenyl)-4-hydroxy-N-(4-methylphenyl)-2-oxobut-3-enamide
CID 158950005
methyl 4-(3-bromophenyl)-4-hydroxy-2-oxobut-3-enoate
CID 7147511
(E)-1-(4-bromophenyl)-3-[4-(3-methoxyphenoxy)anilino]but-2-en-1-one
CID 126104122
(Z)-1,1-difluoro-4-hydroxy-4-(3-methoxyphenyl)but-3-en-2-one
CID 7147454
4-[[4-(3-methoxyphenyl)-4-oxobut-2-en-2-yl]amino]benzoic acid
CID 977756
N'-(3-bromophenyl)-N-(3-methoxyphenyl)oxamide
CID 108519610
N-(4-bromophenyl)-3-phenoxybenzamide
CID 1318843

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-bromophenyl)-4-hydroxy-4-(3-methoxyphenyl)-2-oxobut-3-enamide?
The IUPAC name of (Z)-N-(4-bromophenyl)-4-hydroxy-4-(3-methoxyphenyl)-2-oxobut-3-enamide (CID 46248684) is (Z)-N-(4-bromophenyl)-4-hydroxy-4-(3-methoxyphenyl)-2-oxobut-3-enamide.
What is the SMILES notation for (Z)-N-(4-bromophenyl)-4-hydroxy-4-(3-methoxyphenyl)-2-oxobut-3-enamide?
The canonical SMILES for (Z)-N-(4-bromophenyl)-4-hydroxy-4-(3-methoxyphenyl)-2-oxobut-3-enamide is COc1cccc(/C(O)=C/C(=O)C(=O)Nc2ccc(Br)cc2)c1.
What is the InChIKey of (Z)-N-(4-bromophenyl)-4-hydroxy-4-(3-methoxyphenyl)-2-oxobut-3-enamide?
The InChIKey is BIRMJUHKRLABSA-GDNBJRDFSA-N. The full InChI is InChI=1S/C17H14BrNO4/c1-23-14-4-2-3-11(9-14)15(20)10-16(21)17(22)19-13-7-5-12(18)6-8-13/h2-10,20H,1H3,(H,19,22)/b15-10-.
What are the key properties of (Z)-N-(4-bromophenyl)-4-hydroxy-4-(3-methoxyphenyl)-2-oxobut-3-enamide?
(Z)-N-(4-bromophenyl)-4-hydroxy-4-(3-methoxyphenyl)-2-oxobut-3-enamide has a molecular weight of 376.21 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-bromophenyl)-4-hydroxy-4-(3-methoxyphenyl)-2-oxobut-3-enamide is sourced from PubChem (CID 46248684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).