(E)-4-(4-chlorophenyl)-N,N-dimethyl-4-oxobut-2-enamide

C12H12ClNO2 — CID 13067056

IUPAC(E)-4-(4-chlorophenyl)-N,N-dimethyl-4-oxobut-2-enamide
SMILESCN(C)C(=O)/C=C/C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H12ClNO2/c1-14(2)12(16)8-7-11(15)9-3-5-10(13)6-4-9/h3-8H,1-2H3/b8-7+
InChIKeyFBAUZMXPJJBDMQ-BQYQJAHWSA-N
MW237.69 g/mol
LogP2.17
Rot. Bonds3

About (E)-4-(4-chlorophenyl)-N,N-dimethyl-4-oxobut-2-enamide

(E)-4-(4-chlorophenyl)-N,N-dimethyl-4-oxobut-2-enamide (PubChem CID 13067056) has the molecular formula C12H12ClNO2 and a molecular weight of 237.69 g/mol. Its IUPAC name is (E)-4-(4-chlorophenyl)-N,N-dimethyl-4-oxobut-2-enamide.

Molecular Properties

Compound Name(E)-4-(4-chlorophenyl)-N,N-dimethyl-4-oxobut-2-enamide
PubChem CID13067056
Molecular FormulaC12H12ClNO2
Molecular Weight237.69 g/mol
Exact Mass237.06
IUPAC Name(E)-4-(4-chlorophenyl)-N,N-dimethyl-4-oxobut-2-enamide
SMILESCN(C)C(=O)/C=C/C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H12ClNO2/c1-14(2)12(16)8-7-11(15)9-3-5-10(13)6-4-9/h3-8H,1-2H3/b8-7+
InChIKeyFBAUZMXPJJBDMQ-BQYQJAHWSA-N
XLogP2.17
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-chlorophenyl)-4-(4-methoxyphenyl)but-2-ene-1,4-dione
CID 102100444
1-(4-chlorophenyl)-3-methylsulfanylprop-2-en-1-one
CID 71412264
(E)-1-(4-chlorophenyl)-4-methylpent-2-en-1-one
CID 12881546
(Z)-6-(4-chlorophenyl)-6-oxohex-4-enal
CID 11644250
1-(4-chlorophenyl)-3-methylbut-2-en-1-one
CID 15164203
2-(4-chlorophenyl)-N,N-dimethyl-2-oxoacetamide
CID 82113368
(E)-3-(tert-butylamino)-1-(4-chlorophenyl)prop-2-en-1-one
CID 171978697
[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-triethylazanium
CID 6138689
(Z)-4-(4-chlorophenyl)-4-oxo-N-prop-2-ynylbut-2-enamide
CID 117059808
2-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 7945660
(E)-4-(4-chloro-N-methylanilino)-4-oxobut-2-enoic acid
CID 115177102
(2Z,4Z)-1-(4-chlorophenyl)-4-methyl-5-piperidin-1-ylpenta-2,4-dien-1-one
CID 134868213

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-chlorophenyl)-N,N-dimethyl-4-oxobut-2-enamide?
The IUPAC name of (E)-4-(4-chlorophenyl)-N,N-dimethyl-4-oxobut-2-enamide (CID 13067056) is (E)-4-(4-chlorophenyl)-N,N-dimethyl-4-oxobut-2-enamide.
What is the SMILES notation for (E)-4-(4-chlorophenyl)-N,N-dimethyl-4-oxobut-2-enamide?
The canonical SMILES for (E)-4-(4-chlorophenyl)-N,N-dimethyl-4-oxobut-2-enamide is CN(C)C(=O)/C=C/C(=O)c1ccc(Cl)cc1.
What is the InChIKey of (E)-4-(4-chlorophenyl)-N,N-dimethyl-4-oxobut-2-enamide?
The InChIKey is FBAUZMXPJJBDMQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H12ClNO2/c1-14(2)12(16)8-7-11(15)9-3-5-10(13)6-4-9/h3-8H,1-2H3/b8-7+.
What are the key properties of (E)-4-(4-chlorophenyl)-N,N-dimethyl-4-oxobut-2-enamide?
(E)-4-(4-chlorophenyl)-N,N-dimethyl-4-oxobut-2-enamide has a molecular weight of 237.69 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-chlorophenyl)-N,N-dimethyl-4-oxobut-2-enamide is sourced from PubChem (CID 13067056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).