(Z)-4-(4-chlorophenyl)-N-(4-cyanophenyl)-4-hydroxy-2-oxobut-3-enamide

C17H11ClN2O3 — CID 6042526

IUPAC(Z)-4-(4-chlorophenyl)-N-(4-cyanophenyl)-4-hydroxy-2-oxobut-3-enamide
SMILESN#Cc1ccc(NC(=O)C(=O)/C=C(\O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H11ClN2O3/c18-13-5-3-12(4-6-13)15(21)9-16(22)17(23)20-14-7-1-11(10-19)2-8-14/h1-9,21H,(H,20,23)/b15-9-
InChIKeyQSMSQYUMVVAYEC-DHDCSXOGSA-N
MW326.74 g/mol
LogP3.32
Rot. Bonds4

About (Z)-4-(4-chlorophenyl)-N-(4-cyanophenyl)-4-hydroxy-2-oxobut-3-enamide

(Z)-4-(4-chlorophenyl)-N-(4-cyanophenyl)-4-hydroxy-2-oxobut-3-enamide (PubChem CID 6042526) has the molecular formula C17H11ClN2O3 and a molecular weight of 326.74 g/mol. Its IUPAC name is (Z)-4-(4-chlorophenyl)-N-(4-cyanophenyl)-4-hydroxy-2-oxobut-3-enamide.

Molecular Properties

Compound Name(Z)-4-(4-chlorophenyl)-N-(4-cyanophenyl)-4-hydroxy-2-oxobut-3-enamide
PubChem CID6042526
Molecular FormulaC17H11ClN2O3
Molecular Weight326.74 g/mol
Exact Mass326.05
IUPAC Name(Z)-4-(4-chlorophenyl)-N-(4-cyanophenyl)-4-hydroxy-2-oxobut-3-enamide
SMILESN#Cc1ccc(NC(=O)C(=O)/C=C(\O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H11ClN2O3/c18-13-5-3-12(4-6-13)15(21)9-16(22)17(23)20-14-7-1-11(10-19)2-8-14/h1-9,21H,(H,20,23)/b15-9-
InChIKeyQSMSQYUMVVAYEC-DHDCSXOGSA-N
XLogP3.32
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.74
LogP ≤ 53.32
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

4-N-(4-chlorophenyl)-1-N-(4-cyanophenyl)benzene-1,4-dicarboxamide
CID 109049994
N-[4-(acetylsulfamoyl)phenyl]-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enamide
CID 98085738
(Z)-4-(4-chlorophenyl)-4-hydroxy-2-oxo-N-prop-2-enylbut-3-enamide
CID 10423007
3-N-(4-chlorophenyl)-1-N-(4-cyanophenyl)benzene-1,3-dicarboxamide
CID 109057551
1-(4-chlorophenyl)-3-[(4-cyanobenzoyl)amino]thiourea
CID 9469110
N-(4-chlorophenyl)-N'-(4-cyanophenyl)-2,2-dimethylpropanediamide
CID 108969023
N-(4-bromophenyl)-4-hydroxy-2-oxo-4-phenylbut-3-enamide
CID 790030
N-(4-cyanophenyl)-2-hydroxyprop-2-enamide
CID 141009909
methyl (Z)-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enoate;hydrate
CID 45047648
4-chloro-2-[(4-cyanophenyl)carbamoyl]benzoic acid
CID 122605265
(E)-N-benzyl-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enamide
CID 6995762
3-(4-chlorophenyl)-1-(4-cyanophenyl)-1-methylurea
CID 62983110

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(4-chlorophenyl)-N-(4-cyanophenyl)-4-hydroxy-2-oxobut-3-enamide?
The IUPAC name of (Z)-4-(4-chlorophenyl)-N-(4-cyanophenyl)-4-hydroxy-2-oxobut-3-enamide (CID 6042526) is (Z)-4-(4-chlorophenyl)-N-(4-cyanophenyl)-4-hydroxy-2-oxobut-3-enamide.
What is the SMILES notation for (Z)-4-(4-chlorophenyl)-N-(4-cyanophenyl)-4-hydroxy-2-oxobut-3-enamide?
The canonical SMILES for (Z)-4-(4-chlorophenyl)-N-(4-cyanophenyl)-4-hydroxy-2-oxobut-3-enamide is N#Cc1ccc(NC(=O)C(=O)/C=C(\O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (Z)-4-(4-chlorophenyl)-N-(4-cyanophenyl)-4-hydroxy-2-oxobut-3-enamide?
The InChIKey is QSMSQYUMVVAYEC-DHDCSXOGSA-N. The full InChI is InChI=1S/C17H11ClN2O3/c18-13-5-3-12(4-6-13)15(21)9-16(22)17(23)20-14-7-1-11(10-19)2-8-14/h1-9,21H,(H,20,23)/b15-9-.
What are the key properties of (Z)-4-(4-chlorophenyl)-N-(4-cyanophenyl)-4-hydroxy-2-oxobut-3-enamide?
(Z)-4-(4-chlorophenyl)-N-(4-cyanophenyl)-4-hydroxy-2-oxobut-3-enamide has a molecular weight of 326.74 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(4-chlorophenyl)-N-(4-cyanophenyl)-4-hydroxy-2-oxobut-3-enamide is sourced from PubChem (CID 6042526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).