(E)-3-(4-chlorophenyl)-1-(2,4-dimethylquinolin-3-yl)prop-2-en-1-one

C40H32Cl2N2O2 — CID 139080842

IUPAC(E)-3-(4-chlorophenyl)-1-(2,4-dimethylquinolin-3-yl)prop-2-en-1-one
SMILESCc1nc2ccccc2c(C)c1C(=O)/C=C/c1ccc(Cl)cc1.Cc1nc2ccccc2c(C)c1C(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/2C20H16ClNO/c2*1-13-17-5-3-4-6-18(17)22-14(2)20(13)19(23)12-9-15-7-10-16(21)11-8-15/h2*3-12H,1-2H3/b2*12-9+
InChIKeyYGQITHGRNZHDEB-MTTRIGNLSA-N
MW643.61 g/mol
LogP10.80
Rot. Bonds6

About (E)-3-(4-chlorophenyl)-1-(2,4-dimethylquinolin-3-yl)prop-2-en-1-one

(E)-3-(4-chlorophenyl)-1-(2,4-dimethylquinolin-3-yl)prop-2-en-1-one (PubChem CID 139080842) has the molecular formula C40H32Cl2N2O2 and a molecular weight of 643.61 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-1-(2,4-dimethylquinolin-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-1-(2,4-dimethylquinolin-3-yl)prop-2-en-1-one
PubChem CID139080842
Molecular FormulaC40H32Cl2N2O2
Molecular Weight643.61 g/mol
Exact Mass642.18
IUPAC Name(E)-3-(4-chlorophenyl)-1-(2,4-dimethylquinolin-3-yl)prop-2-en-1-one
SMILESCc1nc2ccccc2c(C)c1C(=O)/C=C/c1ccc(Cl)cc1.Cc1nc2ccccc2c(C)c1C(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/2C20H16ClNO/c2*1-13-17-5-3-4-6-18(17)22-14(2)20(13)19(23)12-9-15-7-10-16(21)11-8-15/h2*3-12H,1-2H3/b2*12-9+
InChIKeyYGQITHGRNZHDEB-MTTRIGNLSA-N
XLogP10.80
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.61
LogP ≤ 510.80
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

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
1-(4-Amino-7-chloro-2-methylquinolin-3-yl)ethanone
CID 1856693
(2-Methyl-4-phenyl-3-quinolinyl)(phenyl)methanone
CID 1215171
1-chloro-N-[3-[3-[(1-chloroacridine-4-carbonyl)amino]propyl-methylamino]propyl]acridine-4-carboxamide
CID 10579791
6-chloro-N-[3-[3-[(6-chloroacridine-4-carbonyl)amino]propyl-methylamino]propyl]acridine-4-carboxamide
CID 10603969
(E)-1-(4-chlorophenyl)-3-(2-chloroquinolin-3-yl)prop-2-en-1-one
CID 5788319
(2,4-Dimethylquinolin-3-yl)-phenylmethanone;hydrochloride
CID 16196686
(E)-3-(4-fluorophenyl)-1-(2-methyl-4-phenylquinolin-3-yl)prop-2-en-1-one
CID 51134246
(E)-1-(2-methyl-4-phenylquinolin-3-yl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 156015715
7-chloro-3-phenyl-3,4-dihydro-2H-acridin-1-one
CID 156021456
2-(4-Chlorobenzoyl)-quinoline
CID 12495545

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-1-(2,4-dimethylquinolin-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-chlorophenyl)-1-(2,4-dimethylquinolin-3-yl)prop-2-en-1-one (CID 139080842) is (E)-3-(4-chlorophenyl)-1-(2,4-dimethylquinolin-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-1-(2,4-dimethylquinolin-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-chlorophenyl)-1-(2,4-dimethylquinolin-3-yl)prop-2-en-1-one is Cc1nc2ccccc2c(C)c1C(=O)/C=C/c1ccc(Cl)cc1.Cc1nc2ccccc2c(C)c1C(=O)/C=C/c1ccc(Cl)cc1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-1-(2,4-dimethylquinolin-3-yl)prop-2-en-1-one?
The InChIKey is YGQITHGRNZHDEB-MTTRIGNLSA-N. The full InChI is InChI=1S/2C20H16ClNO/c2*1-13-17-5-3-4-6-18(17)22-14(2)20(13)19(23)12-9-15-7-10-16(21)11-8-15/h2*3-12H,1-2H3/b2*12-9+.
What are the key properties of (E)-3-(4-chlorophenyl)-1-(2,4-dimethylquinolin-3-yl)prop-2-en-1-one?
(E)-3-(4-chlorophenyl)-1-(2,4-dimethylquinolin-3-yl)prop-2-en-1-one has a molecular weight of 643.61 g/mol, XLogP of 10.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-1-(2,4-dimethylquinolin-3-yl)prop-2-en-1-one is sourced from PubChem (CID 139080842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).