(E)-3-(2-chloro-8-methylquinolin-3-yl)-1-(2,4-dimethylquinolin-3-yl)prop-2-en-1-one

C24H19ClN2O — CID 139085845

IUPAC(E)-3-(2-chloro-8-methylquinolin-3-yl)-1-(2,4-dimethylquinolin-3-yl)prop-2-en-1-one
SMILESCc1nc2ccccc2c(C)c1C(=O)/C=C/c1cc2cccc(C)c2nc1Cl
InChIInChI=1S/C24H19ClN2O/c1-14-7-6-8-17-13-18(24(25)27-23(14)17)11-12-21(28)22-15(2)19-9-4-5-10-20(19)26-16(22)3/h4-13H,1-3H3/b12-11+
InChIKeyILBSNNRXHQUREN-VAWYXSNFSA-N
MW386.88 g/mol
LogP6.26
Rot. Bonds3

About (E)-3-(2-chloro-8-methylquinolin-3-yl)-1-(2,4-dimethylquinolin-3-yl)prop-2-en-1-one

(E)-3-(2-chloro-8-methylquinolin-3-yl)-1-(2,4-dimethylquinolin-3-yl)prop-2-en-1-one (PubChem CID 139085845) has the molecular formula C24H19ClN2O and a molecular weight of 386.88 g/mol. Its IUPAC name is (E)-3-(2-chloro-8-methylquinolin-3-yl)-1-(2,4-dimethylquinolin-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-chloro-8-methylquinolin-3-yl)-1-(2,4-dimethylquinolin-3-yl)prop-2-en-1-one
PubChem CID139085845
Molecular FormulaC24H19ClN2O
Molecular Weight386.88 g/mol
Exact Mass386.12
IUPAC Name(E)-3-(2-chloro-8-methylquinolin-3-yl)-1-(2,4-dimethylquinolin-3-yl)prop-2-en-1-one
SMILESCc1nc2ccccc2c(C)c1C(=O)/C=C/c1cc2cccc(C)c2nc1Cl
InChIInChI=1S/C24H19ClN2O/c1-14-7-6-8-17-13-18(24(25)27-23(14)17)11-12-21(28)22-15(2)19-9-4-5-10-20(19)26-16(22)3/h4-13H,1-3H3/b12-11+
InChIKeyILBSNNRXHQUREN-VAWYXSNFSA-N
XLogP6.26
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.88
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(2-chloro-8-methylquinolin-3-yl)-1-(2,4-dimethylquinolin-3-yl)prop-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

3-(2-Chloroquinolin-3-yl)-1-phenylprop-2-en-1-one
CID 6112225
2-Chloro-5,7-dimethylquinoline-3-carboxaldehyde
CID 818677
2-Chloro-7-methylquinoline-3-carbaldehyde
CID 776184
1-acetyl-2-chloro-7H-naphtho[1,2,3-de]quinolin-7-one
CID 761589
2-Chloro-6-methylquinoline-3-carboxaldehyde
CID 689081
2-Chloro-8-methylquinoline-3-carboxaldehyde
CID 689082
2-Chloro-3-quinolinecarboxaldehyde
CID 690958
AF-399/42255561
CID 830452
(2-chloroquinolin-4-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 2355914
1-(4-Amino-7-chloro-2-methylquinolin-3-yl)ethanone
CID 1856693
2-chloro-N-phenylquinoline-4-carboxamide
CID 764044
(3-Methylphenyl)(4-phenyl-3-quinolinyl)methanone
CID 1210226

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-8-methylquinolin-3-yl)-1-(2,4-dimethylquinolin-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2-chloro-8-methylquinolin-3-yl)-1-(2,4-dimethylquinolin-3-yl)prop-2-en-1-one (CID 139085845) is (E)-3-(2-chloro-8-methylquinolin-3-yl)-1-(2,4-dimethylquinolin-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-chloro-8-methylquinolin-3-yl)-1-(2,4-dimethylquinolin-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-chloro-8-methylquinolin-3-yl)-1-(2,4-dimethylquinolin-3-yl)prop-2-en-1-one is Cc1nc2ccccc2c(C)c1C(=O)/C=C/c1cc2cccc(C)c2nc1Cl.
What is the InChIKey of (E)-3-(2-chloro-8-methylquinolin-3-yl)-1-(2,4-dimethylquinolin-3-yl)prop-2-en-1-one?
The InChIKey is ILBSNNRXHQUREN-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H19ClN2O/c1-14-7-6-8-17-13-18(24(25)27-23(14)17)11-12-21(28)22-15(2)19-9-4-5-10-20(19)26-16(22)3/h4-13H,1-3H3/b12-11+.
What are the key properties of (E)-3-(2-chloro-8-methylquinolin-3-yl)-1-(2,4-dimethylquinolin-3-yl)prop-2-en-1-one?
(E)-3-(2-chloro-8-methylquinolin-3-yl)-1-(2,4-dimethylquinolin-3-yl)prop-2-en-1-one has a molecular weight of 386.88 g/mol, XLogP of 6.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-8-methylquinolin-3-yl)-1-(2,4-dimethylquinolin-3-yl)prop-2-en-1-one is sourced from PubChem (CID 139085845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).