(E)-3-(2-chloro-8-methylquinolin-3-yl)-1-(2-methyl-4-phenylquinolin-3-yl)prop-2-en-1-one

C29H21ClN2O — CID 139085852

IUPAC(E)-3-(2-chloro-8-methylquinolin-3-yl)-1-(2-methyl-4-phenylquinolin-3-yl)prop-2-en-1-one
SMILESCc1nc2ccccc2c(-c2ccccc2)c1C(=O)/C=C/c1cc2cccc(C)c2nc1Cl
InChIInChI=1S/C29H21ClN2O/c1-18-9-8-12-21-17-22(29(30)32-28(18)21)15-16-25(33)26-19(2)31-24-14-7-6-13-23(24)27(26)20-10-4-3-5-11-20/h3-17H,1-2H3/b16-15+
InChIKeyVNFVAGZLYBEHEA-FOCLMDBBSA-N
MW448.95 g/mol
LogP7.62
Rot. Bonds4

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

(E)-3-(2-chloro-8-methylquinolin-3-yl)-1-(2-methyl-4-phenylquinolin-3-yl)prop-2-en-1-one (PubChem CID 139085852) has the molecular formula C29H21ClN2O and a molecular weight of 448.95 g/mol. Its IUPAC name is (E)-3-(2-chloro-8-methylquinolin-3-yl)-1-(2-methyl-4-phenylquinolin-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-chloro-8-methylquinolin-3-yl)-1-(2-methyl-4-phenylquinolin-3-yl)prop-2-en-1-one
PubChem CID139085852
Molecular FormulaC29H21ClN2O
Molecular Weight448.95 g/mol
Exact Mass448.13
IUPAC Name(E)-3-(2-chloro-8-methylquinolin-3-yl)-1-(2-methyl-4-phenylquinolin-3-yl)prop-2-en-1-one
SMILESCc1nc2ccccc2c(-c2ccccc2)c1C(=O)/C=C/c1cc2cccc(C)c2nc1Cl
InChIInChI=1S/C29H21ClN2O/c1-18-9-8-12-21-17-22(29(30)32-28(18)21)15-16-25(33)26-19(2)31-24-14-7-6-13-23(24)27(26)20-10-4-3-5-11-20/h3-17H,1-2H3/b16-15+
InChIKeyVNFVAGZLYBEHEA-FOCLMDBBSA-N
XLogP7.62
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.95
LogP ≤ 57.62
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-methyl-4-phenylquinolin-3-yl)prop-2-en-1-one with MolForge

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Related Compounds

Flavanthrone
CID 68059
3-(2-Chloroquinolin-3-yl)-1-phenylprop-2-en-1-one
CID 6112225
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
AF-399/42255561
CID 830452
(3-Methylphenyl)(4-phenyl-3-quinolinyl)methanone
CID 1210226
(2-Methyl-4-phenyl-3-quinolinyl)(phenyl)methanone
CID 1215171
1-(3-Ethyl-2-methyl-quinolin-6-yl)-2-phenyl-ethanone
CID 10085578
1-(2,6-Dimethyl-4-phenylquinolin-3-yl)ethanone
CID 774058
6-[4-(Dimethylamino)phenacyl]phenanthridine
CID 11515641
2-Acridin-9-yl-1-phenylethanone
CID 2843881

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-8-methylquinolin-3-yl)-1-(2-methyl-4-phenylquinolin-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2-chloro-8-methylquinolin-3-yl)-1-(2-methyl-4-phenylquinolin-3-yl)prop-2-en-1-one (CID 139085852) is (E)-3-(2-chloro-8-methylquinolin-3-yl)-1-(2-methyl-4-phenylquinolin-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-chloro-8-methylquinolin-3-yl)-1-(2-methyl-4-phenylquinolin-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-chloro-8-methylquinolin-3-yl)-1-(2-methyl-4-phenylquinolin-3-yl)prop-2-en-1-one is Cc1nc2ccccc2c(-c2ccccc2)c1C(=O)/C=C/c1cc2cccc(C)c2nc1Cl.
What is the InChIKey of (E)-3-(2-chloro-8-methylquinolin-3-yl)-1-(2-methyl-4-phenylquinolin-3-yl)prop-2-en-1-one?
The InChIKey is VNFVAGZLYBEHEA-FOCLMDBBSA-N. The full InChI is InChI=1S/C29H21ClN2O/c1-18-9-8-12-21-17-22(29(30)32-28(18)21)15-16-25(33)26-19(2)31-24-14-7-6-13-23(24)27(26)20-10-4-3-5-11-20/h3-17H,1-2H3/b16-15+.
What are the key properties of (E)-3-(2-chloro-8-methylquinolin-3-yl)-1-(2-methyl-4-phenylquinolin-3-yl)prop-2-en-1-one?
(E)-3-(2-chloro-8-methylquinolin-3-yl)-1-(2-methyl-4-phenylquinolin-3-yl)prop-2-en-1-one has a molecular weight of 448.95 g/mol, XLogP of 7.62, 4 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-methyl-4-phenylquinolin-3-yl)prop-2-en-1-one is sourced from PubChem (CID 139085852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).