3-(2-chloro-7-methylquinolin-3-yl)-1-(3-fluorophenyl)prop-2-en-1-one

C19H13ClFNO — CID 91941254

IUPAC3-(2-chloro-7-methylquinolin-3-yl)-1-(3-fluorophenyl)prop-2-en-1-one
SMILESCc1ccc2cc(C=CC(=O)c3cccc(F)c3)c(Cl)nc2c1
InChIInChI=1S/C19H13ClFNO/c1-12-5-6-13-10-15(19(20)22-17(13)9-12)7-8-18(23)14-3-2-4-16(21)11-14/h2-11H,1H3
InChIKeyDSZACVRPOFADKZ-UHFFFAOYSA-N
MW325.77 g/mol
LogP5.23
Rot. Bonds3

About 3-(2-chloro-7-methylquinolin-3-yl)-1-(3-fluorophenyl)prop-2-en-1-one

3-(2-chloro-7-methylquinolin-3-yl)-1-(3-fluorophenyl)prop-2-en-1-one (PubChem CID 91941254) has the molecular formula C19H13ClFNO and a molecular weight of 325.77 g/mol. Its IUPAC name is 3-(2-chloro-7-methylquinolin-3-yl)-1-(3-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(2-chloro-7-methylquinolin-3-yl)-1-(3-fluorophenyl)prop-2-en-1-one
PubChem CID91941254
Molecular FormulaC19H13ClFNO
Molecular Weight325.77 g/mol
Exact Mass325.07
IUPAC Name3-(2-chloro-7-methylquinolin-3-yl)-1-(3-fluorophenyl)prop-2-en-1-one
SMILESCc1ccc2cc(C=CC(=O)c3cccc(F)c3)c(Cl)nc2c1
InChIInChI=1S/C19H13ClFNO/c1-12-5-6-13-10-15(19(20)22-17(13)9-12)7-8-18(23)14-3-2-4-16(21)11-14/h2-11H,1H3
InChIKeyDSZACVRPOFADKZ-UHFFFAOYSA-N
XLogP5.23
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.77
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(2-bromophenyl)-3-(2-chloro-7-methylquinolin-3-yl)prop-2-en-1-one
CID 10981939
(E)-3-(2-chloro-7-methylquinolin-3-yl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one
CID 57401625
(E)-3-(2-chloro-7-methylquinolin-3-yl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
CID 57396404
(NZ)-N-[(2-chloro-7-methylquinolin-3-yl)methylidene]hydroxylamine
CID 51857757
(E)-3-(2-chloro-6-methoxyquinolin-3-yl)-1-naphthalen-2-ylprop-2-en-1-one
CID 45257570
2-chloro-7-fluoro-N-[(3-methylphenyl)methyl]quinoline-3-carboxamide
CID 110299110
N-[(Z)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]-2-fluorobenzamide
CID 9236611
3-(2,5-dichloro-3,4-dimethoxyphenyl)-1-(3-fluorophenyl)prop-2-en-1-one
CID 137379039
(E)-3-(2-chloro-6,7-dimethoxyquinolin-3-yl)-1-(4-chlorophenyl)prop-2-en-1-one
CID 6476747
N-[(2-chloro-7-methylquinolin-3-yl)methylideneamino]-3-nitrobenzamide
CID 1048793
(E)-3-(2-chloro-5-nitrophenyl)-1-(3-fluorophenyl)prop-2-en-1-one
CID 35863944
(E)-3-(6-bromo-2-chloroquinolin-3-yl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 73292084

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-7-methylquinolin-3-yl)-1-(3-fluorophenyl)prop-2-en-1-one?
The IUPAC name of 3-(2-chloro-7-methylquinolin-3-yl)-1-(3-fluorophenyl)prop-2-en-1-one (CID 91941254) is 3-(2-chloro-7-methylquinolin-3-yl)-1-(3-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(2-chloro-7-methylquinolin-3-yl)-1-(3-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for 3-(2-chloro-7-methylquinolin-3-yl)-1-(3-fluorophenyl)prop-2-en-1-one is Cc1ccc2cc(C=CC(=O)c3cccc(F)c3)c(Cl)nc2c1.
What is the InChIKey of 3-(2-chloro-7-methylquinolin-3-yl)-1-(3-fluorophenyl)prop-2-en-1-one?
The InChIKey is DSZACVRPOFADKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFNO/c1-12-5-6-13-10-15(19(20)22-17(13)9-12)7-8-18(23)14-3-2-4-16(21)11-14/h2-11H,1H3.
What are the key properties of 3-(2-chloro-7-methylquinolin-3-yl)-1-(3-fluorophenyl)prop-2-en-1-one?
3-(2-chloro-7-methylquinolin-3-yl)-1-(3-fluorophenyl)prop-2-en-1-one has a molecular weight of 325.77 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-7-methylquinolin-3-yl)-1-(3-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 91941254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).