2-[(Z)-3-(3-chlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]isoindole-1,3-dione

C19H15ClN2O3 — CID 66677509

IUPAC2-[(Z)-3-(3-chlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]isoindole-1,3-dione
SMILESCN(C)/C=C(/C(=O)c1cccc(Cl)c1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H15ClN2O3/c1-21(2)11-16(17(23)12-6-5-7-13(20)10-12)22-18(24)14-8-3-4-9-15(14)19(22)25/h3-11H,1-2H3/b16-11-
InChIKeyOHFHDOFRMHCGST-WJDWOHSUSA-N
MW354.79 g/mol
LogP3.22
Rot. Bonds4

About 2-[(Z)-3-(3-chlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]isoindole-1,3-dione

2-[(Z)-3-(3-chlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]isoindole-1,3-dione (PubChem CID 66677509) has the molecular formula C19H15ClN2O3 and a molecular weight of 354.79 g/mol. Its IUPAC name is 2-[(Z)-3-(3-chlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(Z)-3-(3-chlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]isoindole-1,3-dione
PubChem CID66677509
Molecular FormulaC19H15ClN2O3
Molecular Weight354.79 g/mol
Exact Mass354.08
IUPAC Name2-[(Z)-3-(3-chlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]isoindole-1,3-dione
SMILESCN(C)/C=C(/C(=O)c1cccc(Cl)c1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H15ClN2O3/c1-21(2)11-16(17(23)12-6-5-7-13(20)10-12)22-18(24)14-8-3-4-9-15(14)19(22)25/h3-11H,1-2H3/b16-11-
InChIKeyOHFHDOFRMHCGST-WJDWOHSUSA-N
XLogP3.22
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.79
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-3-(3-chlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl] benzoate
CID 164685313
2-(1,3-dioxoisoindol-2-yl)ethyl 3-chlorobenzoate
CID 2504001
4-[(Z)-3-(3-chlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]oxybenzonitrile
CID 121314322
1-(2-acetylphenyl)-2-(3-chlorophenyl)ethane-1,2-dione
CID 141466088
6-(3-chlorobenzoyl)-7H-benzo[d][2]benzazepin-5-one
CID 15656913
2-[(E)-5-benzoyl-6-(dimethylamino)-4-oxohex-5-enyl]isoindole-1,3-dione
CID 11234686
2-(3-chlorobenzoyl)indene-1,3-dione
CID 22648334
2-chloro-1-(3-chlorophenyl)prop-2-en-1-one
CID 23626689
3-(3-chlorobenzoyl)-2-methyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
CID 91498228
1-(3-chlorophenyl)-2-(dimethylamino)ethanone
CID 10998918
(2Z)-2-[(3-chlorophenyl)methylidene]-1-phenylbutane-1,3-dione
CID 5388570
benzoic acid;3-chlorobenzoic acid
CID 162034638

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-3-(3-chlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(Z)-3-(3-chlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]isoindole-1,3-dione (CID 66677509) is 2-[(Z)-3-(3-chlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(Z)-3-(3-chlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(Z)-3-(3-chlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]isoindole-1,3-dione is CN(C)/C=C(/C(=O)c1cccc(Cl)c1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(Z)-3-(3-chlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]isoindole-1,3-dione?
The InChIKey is OHFHDOFRMHCGST-WJDWOHSUSA-N. The full InChI is InChI=1S/C19H15ClN2O3/c1-21(2)11-16(17(23)12-6-5-7-13(20)10-12)22-18(24)14-8-3-4-9-15(14)19(22)25/h3-11H,1-2H3/b16-11-.
What are the key properties of 2-[(Z)-3-(3-chlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]isoindole-1,3-dione?
2-[(Z)-3-(3-chlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]isoindole-1,3-dione has a molecular weight of 354.79 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-3-(3-chlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 66677509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).