(1E,4Z)-1-(4-chlorophenyl)-5-(dimethylamino)penta-1,4-dien-3-one

C13H14ClNO — CID 92898014

IUPAC(1E,4Z)-1-(4-chlorophenyl)-5-(dimethylamino)penta-1,4-dien-3-one
SMILESCN(C)/C=C\C(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C13H14ClNO/c1-15(2)10-9-13(16)8-5-11-3-6-12(14)7-4-11/h3-10H,1-2H3/b8-5+,10-9-
InChIKeyQUKRUPURRGVIDX-JVXHAKPFSA-N
MW235.71 g/mol
LogP3.00
Rot. Bonds4

About (1E,4Z)-1-(4-chlorophenyl)-5-(dimethylamino)penta-1,4-dien-3-one

(1E,4Z)-1-(4-chlorophenyl)-5-(dimethylamino)penta-1,4-dien-3-one (PubChem CID 92898014) has the molecular formula C13H14ClNO and a molecular weight of 235.71 g/mol. Its IUPAC name is (1E,4Z)-1-(4-chlorophenyl)-5-(dimethylamino)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4Z)-1-(4-chlorophenyl)-5-(dimethylamino)penta-1,4-dien-3-one
PubChem CID92898014
Molecular FormulaC13H14ClNO
Molecular Weight235.71 g/mol
Exact Mass235.08
IUPAC Name(1E,4Z)-1-(4-chlorophenyl)-5-(dimethylamino)penta-1,4-dien-3-one
SMILESCN(C)/C=C\C(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C13H14ClNO/c1-15(2)10-9-13(16)8-5-11-3-6-12(14)7-4-11/h3-10H,1-2H3/b8-5+,10-9-
InChIKeyQUKRUPURRGVIDX-JVXHAKPFSA-N
XLogP3.00
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.71
LogP ≤ 53.00
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

4-(4-Chlorophenyl)-3-buten-2-one
CID 736572
(2E)-1-(4-chlorophenyl)-3-(dimethylamino)prop-2-en-1-one
CID 5375260
2-(4-chlorophenyl)-1-ethyl-6-methyl-4(1H)-pyridinone
CID 3758950
(E)-1-(3-chlorophenyl)-3-(dimethylamino)prop-2-en-1-one
CID 5398501
(1E,4E)-1-(2,4-dichlorophenyl)-5-(dimethylamino)penta-1,4-dien-3-one
CID 5398509
1-(4-Chloro-phenyl)-3-(hydroxy-methyl-amino)-propenone
CID 10104592
(E)-1-(4-chlorophenyl)-5-(diethylamino)pent-1-en-3-one;hydrochloride
CID 45261939
(2E)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one
CID 5398497
(1E,4E)-1-(4-chlorophenyl)-5-(dimethylamino)penta-1,4-dien-3-one
CID 5399048
(E)-1-(4-chlorophenyl)-5-(diethylamino)-4,4-dimethyl-pent-1-en-3-one
CID 6474477
(E)-1-(2-chlorophenyl)-5-(dimethylamino)pent-1-en-3-one;hydrochloride
CID 49797206
2-[(E)-2-(4-chlorophenyl)ethenyl]-5-hydroxy-1-methylpyridin-4-one
CID 137650184

Frequently Asked Questions

What is the IUPAC name of (1E,4Z)-1-(4-chlorophenyl)-5-(dimethylamino)penta-1,4-dien-3-one?
The IUPAC name of (1E,4Z)-1-(4-chlorophenyl)-5-(dimethylamino)penta-1,4-dien-3-one (CID 92898014) is (1E,4Z)-1-(4-chlorophenyl)-5-(dimethylamino)penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4Z)-1-(4-chlorophenyl)-5-(dimethylamino)penta-1,4-dien-3-one?
The canonical SMILES for (1E,4Z)-1-(4-chlorophenyl)-5-(dimethylamino)penta-1,4-dien-3-one is CN(C)/C=C\C(=O)/C=C/c1ccc(Cl)cc1.
What is the InChIKey of (1E,4Z)-1-(4-chlorophenyl)-5-(dimethylamino)penta-1,4-dien-3-one?
The InChIKey is QUKRUPURRGVIDX-JVXHAKPFSA-N. The full InChI is InChI=1S/C13H14ClNO/c1-15(2)10-9-13(16)8-5-11-3-6-12(14)7-4-11/h3-10H,1-2H3/b8-5+,10-9-.
What are the key properties of (1E,4Z)-1-(4-chlorophenyl)-5-(dimethylamino)penta-1,4-dien-3-one?
(1E,4Z)-1-(4-chlorophenyl)-5-(dimethylamino)penta-1,4-dien-3-one has a molecular weight of 235.71 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4Z)-1-(4-chlorophenyl)-5-(dimethylamino)penta-1,4-dien-3-one is sourced from PubChem (CID 92898014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).