(E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(4-chlorophenyl)prop-2-en-1-one

C50H34Cl4N2O2 — CID 139080686

IUPAC(E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(4-chlorophenyl)prop-2-en-1-one
SMILESCc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(=O)/C=C/c1ccc(Cl)cc1.Cc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/2C25H17Cl2NO/c2*1-16-24(23(29)14-9-17-7-10-19(26)11-8-17)25(18-5-3-2-4-6-18)21-15-20(27)12-13-22(21)28-16/h2*2-15H,1H3/b2*14-9+
InChIKeyFSKDFVMVRRNQNQ-OBFWPVDISA-N
MW836.65 g/mol
LogP14.83
Rot. Bonds8

About (E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(4-chlorophenyl)prop-2-en-1-one

(E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(4-chlorophenyl)prop-2-en-1-one (PubChem CID 139080686) has the molecular formula C50H34Cl4N2O2 and a molecular weight of 836.65 g/mol. Its IUPAC name is (E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(4-chlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(4-chlorophenyl)prop-2-en-1-one
PubChem CID139080686
Molecular FormulaC50H34Cl4N2O2
Molecular Weight836.65 g/mol
Exact Mass834.14
IUPAC Name(E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(4-chlorophenyl)prop-2-en-1-one
SMILESCc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(=O)/C=C/c1ccc(Cl)cc1.Cc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/2C25H17Cl2NO/c2*1-16-24(23(29)14-9-17-7-10-19(26)11-8-17)25(18-5-3-2-4-6-18)21-15-20(27)12-13-22(21)28-16/h2*2-15H,1H3/b2*14-9+
InChIKeyFSKDFVMVRRNQNQ-OBFWPVDISA-N
XLogP14.83
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.65
LogP ≤ 514.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[3-[3-[(2-chloroacridine-4-carbonyl)amino]propyl-methylamino]propyl]acridine-4-carboxamide
CID 10579792
7-chloro-N-[3-[3-[(7-chloroacridine-4-carbonyl)amino]propyl-methylamino]propyl]acridine-4-carboxamide
CID 11802042
7-chloro-3-phenyl-3,4-dihydro-2H-acridin-1-one
CID 156021456
3-[4-(6-Chloro-1,2,3,4-tetrahydroacridin-9-yl)butylamino]-4-[4-(7-chloro-1,2,3,4-tetrahydroacridin-9-yl)butylamino]cyclobut-3-ene-1,2-dione
CID 168298727
7-Chloro-3,3-dimethyl-9-phenyl-3,4-dihydro-2H-acridin-1-one
CID 11382092
3-Benzoyl-6-chloro-2-methyl-4-phenyl-quinoline
CID 54613198
3-(4-Chlorophenyl)-1-(2-methyl-4-phenylquinolin-3-yl)prop-2-en-1-one
CID 46919382
1-(6-Chloro-2-methyl-4-phenylquinolin-3-yl)ethanone
CID 672262
3-Quinolinecarbonyl chloride, 4,6-dichloro-2-phenyl-
CID 3022173
N-(4-chlorophenyl)-2-methyl-4-phenylquinoline-3-carboxamide
CID 2465806
6-chloro-N,N,2-trimethyl-4-phenylquinoline-3-carboxamide
CID 2566478
6-chloro-N,N,2-trimethyl-4-phenylquinoline-3-carboxamide;hydrochloride
CID 16247225

Frequently Asked Questions

What is the IUPAC name of (E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(4-chlorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(4-chlorophenyl)prop-2-en-1-one (CID 139080686) is (E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(4-chlorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(4-chlorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(4-chlorophenyl)prop-2-en-1-one is Cc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(=O)/C=C/c1ccc(Cl)cc1.Cc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(=O)/C=C/c1ccc(Cl)cc1.
What is the InChIKey of (E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(4-chlorophenyl)prop-2-en-1-one?
The InChIKey is FSKDFVMVRRNQNQ-OBFWPVDISA-N. The full InChI is InChI=1S/2C25H17Cl2NO/c2*1-16-24(23(29)14-9-17-7-10-19(26)11-8-17)25(18-5-3-2-4-6-18)21-15-20(27)12-13-22(21)28-16/h2*2-15H,1H3/b2*14-9+.
What are the key properties of (E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(4-chlorophenyl)prop-2-en-1-one?
(E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(4-chlorophenyl)prop-2-en-1-one has a molecular weight of 836.65 g/mol, XLogP of 14.83, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(4-chlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 139080686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).