(Z)-3-chloro-4-[4-(dimethylamino)phenyl]but-3-en-2-one

C12H14ClNO — CID 121015192

IUPAC(Z)-3-chloro-4-[4-(dimethylamino)phenyl]but-3-en-2-one
SMILESCC(=O)/C(Cl)=C/c1ccc(N(C)C)cc1
InChIInChI=1S/C12H14ClNO/c1-9(15)12(13)8-10-4-6-11(7-5-10)14(2)3/h4-8H,1-3H3/b12-8-
InChIKeyGJXVHYJRAGNFAQ-WQLSENKSSA-N
MW223.70 g/mol
LogP2.92
Rot. Bonds3

About (Z)-3-chloro-4-[4-(dimethylamino)phenyl]but-3-en-2-one

(Z)-3-chloro-4-[4-(dimethylamino)phenyl]but-3-en-2-one (PubChem CID 121015192) has the molecular formula C12H14ClNO and a molecular weight of 223.70 g/mol. Its IUPAC name is (Z)-3-chloro-4-[4-(dimethylamino)phenyl]but-3-en-2-one.

Molecular Properties

Compound Name(Z)-3-chloro-4-[4-(dimethylamino)phenyl]but-3-en-2-one
PubChem CID121015192
Molecular FormulaC12H14ClNO
Molecular Weight223.70 g/mol
Exact Mass223.08
IUPAC Name(Z)-3-chloro-4-[4-(dimethylamino)phenyl]but-3-en-2-one
SMILESCC(=O)/C(Cl)=C/c1ccc(N(C)C)cc1
InChIInChI=1S/C12H14ClNO/c1-9(15)12(13)8-10-4-6-11(7-5-10)14(2)3/h4-8H,1-3H3/b12-8-
InChIKeyGJXVHYJRAGNFAQ-WQLSENKSSA-N
XLogP2.92
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.70
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxobutanenitrile
CID 90005499
4-(3-chloro-2-methylprop-1-enyl)-N,N-dimethylaniline
CID 79322317
(Z)-2-chloro-3-[4-(dimethylamino)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 14256100
2-[[4-(dimethylamino)phenyl]methylidene]butanoic acid
CID 74251589
3-[[4-(dimethylamino)phenyl]methylidene]-1,1,1,5,5,5-hexafluoropentane-2,4-dione
CID 132916497
1,5-bis[4-(dimethylamino)phenyl]-2,4-diphenylpenta-1,4-dien-3-one
CID 66673921
dimethyl 2-[[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]methylidene]propanedioate
CID 102189234
dimethyl (2E,5E)-4-[[4-(dimethylamino)phenyl]methylidene]hepta-2,5-dienedioate
CID 13214379
4-[(Z)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 92530704
dipropan-2-yl 2,4-bis[[4-(dimethylamino)phenyl]methylidene]-3-oxopentanedioate
CID 139645608
methyl 4-[(E)-2-[4-(dimethylamino)phenyl]-2-(4-methoxycarbonylphenyl)ethenyl]benzoate
CID 171662104
ethyl 2-[[4-(dimethylamino)phenyl]methylidene]hexanoate
CID 141175136

Frequently Asked Questions

What is the IUPAC name of (Z)-3-chloro-4-[4-(dimethylamino)phenyl]but-3-en-2-one?
The IUPAC name of (Z)-3-chloro-4-[4-(dimethylamino)phenyl]but-3-en-2-one (CID 121015192) is (Z)-3-chloro-4-[4-(dimethylamino)phenyl]but-3-en-2-one.
What is the SMILES notation for (Z)-3-chloro-4-[4-(dimethylamino)phenyl]but-3-en-2-one?
The canonical SMILES for (Z)-3-chloro-4-[4-(dimethylamino)phenyl]but-3-en-2-one is CC(=O)/C(Cl)=C/c1ccc(N(C)C)cc1.
What is the InChIKey of (Z)-3-chloro-4-[4-(dimethylamino)phenyl]but-3-en-2-one?
The InChIKey is GJXVHYJRAGNFAQ-WQLSENKSSA-N. The full InChI is InChI=1S/C12H14ClNO/c1-9(15)12(13)8-10-4-6-11(7-5-10)14(2)3/h4-8H,1-3H3/b12-8-.
What are the key properties of (Z)-3-chloro-4-[4-(dimethylamino)phenyl]but-3-en-2-one?
(Z)-3-chloro-4-[4-(dimethylamino)phenyl]but-3-en-2-one has a molecular weight of 223.70 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-chloro-4-[4-(dimethylamino)phenyl]but-3-en-2-one is sourced from PubChem (CID 121015192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).