[(Z)-3-(3-chlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl] benzoate

C18H16ClNO3 — CID 164685313

IUPAC[(Z)-3-(3-chlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl] benzoate
SMILESCN(C)/C=C(\OC(=O)c1ccccc1)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C18H16ClNO3/c1-20(2)12-16(17(21)14-9-6-10-15(19)11-14)23-18(22)13-7-4-3-5-8-13/h3-12H,1-2H3/b16-12-
InChIKeyPNONNMAZEMRHPR-VBKFSLOCSA-N
MW329.78 g/mol
LogP3.78
Rot. Bonds5

About [(Z)-3-(3-chlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl] benzoate

[(Z)-3-(3-chlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl] benzoate (PubChem CID 164685313) has the molecular formula C18H16ClNO3 and a molecular weight of 329.78 g/mol. Its IUPAC name is [(Z)-3-(3-chlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl] benzoate.

Molecular Properties

Compound Name[(Z)-3-(3-chlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl] benzoate
PubChem CID164685313
Molecular FormulaC18H16ClNO3
Molecular Weight329.78 g/mol
Exact Mass329.08
IUPAC Name[(Z)-3-(3-chlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl] benzoate
SMILESCN(C)/C=C(\OC(=O)c1ccccc1)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C18H16ClNO3/c1-20(2)12-16(17(21)14-9-6-10-15(19)11-14)23-18(22)13-7-4-3-5-8-13/h3-12H,1-2H3/b16-12-
InChIKeyPNONNMAZEMRHPR-VBKFSLOCSA-N
XLogP3.78
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

4-[(Z)-3-(3-chlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]oxybenzonitrile
CID 121314322
benzoyl 3-chlorobenzenecarboperoxoate
CID 174735202
2-[(Z)-3-(3-chlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]isoindole-1,3-dione
CID 66677509
benzoic acid;3-chlorobenzoic acid
CID 162034638
(E)-1-(3,5-dichlorophenyl)-3-(dimethylamino)-2-(trifluoromethoxy)prop-2-en-1-one
CID 91926172
[(3-chlorobenzoyl)oxy-phenyl-λ3-iodanyl] 3-chlorobenzoate
CID 135084757
3-(dimethylamino)-1,2-diphenylprop-2-en-1-one;ethane
CID 90689450
chloro 3-chlorobenzenecarboperoxoate
CID 87849518
1-(2-acetylphenyl)-2-(3-chlorophenyl)ethane-1,2-dione
CID 141466088
methyl 3-chlorobenzenecarboperoxoate
CID 118256511
3-chlorobenzenecarboperoxoic acid;methanamine
CID 172721776
tetrakis(3-chlorobenzoic acid);bis(rhodium)
CID 11967271

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-(3-chlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl] benzoate?
The IUPAC name of [(Z)-3-(3-chlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl] benzoate (CID 164685313) is [(Z)-3-(3-chlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl] benzoate.
What is the SMILES notation for [(Z)-3-(3-chlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl] benzoate?
The canonical SMILES for [(Z)-3-(3-chlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl] benzoate is CN(C)/C=C(\OC(=O)c1ccccc1)C(=O)c1cccc(Cl)c1.
What is the InChIKey of [(Z)-3-(3-chlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl] benzoate?
The InChIKey is PNONNMAZEMRHPR-VBKFSLOCSA-N. The full InChI is InChI=1S/C18H16ClNO3/c1-20(2)12-16(17(21)14-9-6-10-15(19)11-14)23-18(22)13-7-4-3-5-8-13/h3-12H,1-2H3/b16-12-.
What are the key properties of [(Z)-3-(3-chlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl] benzoate?
[(Z)-3-(3-chlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl] benzoate has a molecular weight of 329.78 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-(3-chlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl] benzoate is sourced from PubChem (CID 164685313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).