[(Z)-3-(dimethylamino)-3-oxo-1-phenylprop-1-enyl] benzoate

C18H17NO3 — CID 23263888

IUPAC[(Z)-3-(dimethylamino)-3-oxo-1-phenylprop-1-enyl] benzoate
SMILESCN(C)C(=O)/C=C(\OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H17NO3/c1-19(2)17(20)13-16(14-9-5-3-6-10-14)22-18(21)15-11-7-4-8-12-15/h3-13H,1-2H3/b16-13-
InChIKeyYTRCWGCAHIZEAO-SSZFMOIBSA-N
MW295.34 g/mol
LogP2.97
Rot. Bonds4

About [(Z)-3-(dimethylamino)-3-oxo-1-phenylprop-1-enyl] benzoate

[(Z)-3-(dimethylamino)-3-oxo-1-phenylprop-1-enyl] benzoate (PubChem CID 23263888) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is [(Z)-3-(dimethylamino)-3-oxo-1-phenylprop-1-enyl] benzoate.

Molecular Properties

Compound Name[(Z)-3-(dimethylamino)-3-oxo-1-phenylprop-1-enyl] benzoate
PubChem CID23263888
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name[(Z)-3-(dimethylamino)-3-oxo-1-phenylprop-1-enyl] benzoate
SMILESCN(C)C(=O)/C=C(\OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H17NO3/c1-19(2)17(20)13-16(14-9-5-3-6-10-14)22-18(21)15-11-7-4-8-12-15/h3-13H,1-2H3/b16-13-
InChIKeyYTRCWGCAHIZEAO-SSZFMOIBSA-N
XLogP2.97
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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2-(1-oxoisochromen-3-yl)ethyl N,N-diethylcarbamate
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3-(Dimethylamino)propyl benzoate
CID 2249229
N,N-diallyl-1-oxo-1H-isochromene-3-carboxamide
CID 752962
Benzoic acid dimethylcarbamoylmethyl ester
CID 14033046
1,6-Dimethyl-2-oxo-1,2-dihydro-4-pyridinyl 4-methylbenzoate
CID 824943
[(E)-1-(3,4-dimethyl-2,5-dioxo-cyclopent-3-en-1-ylidene)-3-phenyl-allyl] benzoate
CID 11537740
[(2S)-1-(dimethylamino)-2-methylbutan-2-yl] benzoate
CID 66584276
1H-2-Benzopyran-3-carboxamide, N,N-dimethyl-1-oxo-4-phenyl-
CID 38753

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-(dimethylamino)-3-oxo-1-phenylprop-1-enyl] benzoate?
The IUPAC name of [(Z)-3-(dimethylamino)-3-oxo-1-phenylprop-1-enyl] benzoate (CID 23263888) is [(Z)-3-(dimethylamino)-3-oxo-1-phenylprop-1-enyl] benzoate.
What is the SMILES notation for [(Z)-3-(dimethylamino)-3-oxo-1-phenylprop-1-enyl] benzoate?
The canonical SMILES for [(Z)-3-(dimethylamino)-3-oxo-1-phenylprop-1-enyl] benzoate is CN(C)C(=O)/C=C(\OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(Z)-3-(dimethylamino)-3-oxo-1-phenylprop-1-enyl] benzoate?
The InChIKey is YTRCWGCAHIZEAO-SSZFMOIBSA-N. The full InChI is InChI=1S/C18H17NO3/c1-19(2)17(20)13-16(14-9-5-3-6-10-14)22-18(21)15-11-7-4-8-12-15/h3-13H,1-2H3/b16-13-.
What are the key properties of [(Z)-3-(dimethylamino)-3-oxo-1-phenylprop-1-enyl] benzoate?
[(Z)-3-(dimethylamino)-3-oxo-1-phenylprop-1-enyl] benzoate has a molecular weight of 295.34 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-(dimethylamino)-3-oxo-1-phenylprop-1-enyl] benzoate is sourced from PubChem (CID 23263888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).