(E)-3-(2-chloro-6-fluoroquinolin-3-yl)-1-(4-fluorophenyl)prop-2-en-1-one

C18H10ClF2NO — CID 73292078

IUPAC(E)-3-(2-chloro-6-fluoroquinolin-3-yl)-1-(4-fluorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cc2cc(F)ccc2nc1Cl)c1ccc(F)cc1
InChIInChI=1S/C18H10ClF2NO/c19-18-12(9-13-10-15(21)6-7-16(13)22-18)3-8-17(23)11-1-4-14(20)5-2-11/h1-10H/b8-3+
InChIKeyVFKATKUHJZFRFQ-FPYGCLRLSA-N
MW329.73 g/mol
LogP5.06
Rot. Bonds3

About (E)-3-(2-chloro-6-fluoroquinolin-3-yl)-1-(4-fluorophenyl)prop-2-en-1-one

(E)-3-(2-chloro-6-fluoroquinolin-3-yl)-1-(4-fluorophenyl)prop-2-en-1-one (PubChem CID 73292078) has the molecular formula C18H10ClF2NO and a molecular weight of 329.73 g/mol. Its IUPAC name is (E)-3-(2-chloro-6-fluoroquinolin-3-yl)-1-(4-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-chloro-6-fluoroquinolin-3-yl)-1-(4-fluorophenyl)prop-2-en-1-one
PubChem CID73292078
Molecular FormulaC18H10ClF2NO
Molecular Weight329.73 g/mol
Exact Mass329.04
IUPAC Name(E)-3-(2-chloro-6-fluoroquinolin-3-yl)-1-(4-fluorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cc2cc(F)ccc2nc1Cl)c1ccc(F)cc1
InChIInChI=1S/C18H10ClF2NO/c19-18-12(9-13-10-15(21)6-7-16(13)22-18)3-8-17(23)11-1-4-14(20)5-2-11/h1-10H/b8-3+
InChIKeyVFKATKUHJZFRFQ-FPYGCLRLSA-N
XLogP5.06
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.73
LogP ≤ 55.06
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

9-Acridinecarboxaldehyde
CID 98663
2-Benzoylquinoline
CID 727029
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-Phenylquinoline-4-carboxamide
CID 185680
2-Chloroquinoline-4-carboxamide
CID 686022
2-Chloro-3-quinolinecarboxaldehyde
CID 690958
N-[(3-chlorophenyl)methyl]-2-methylquinoline-4-carboxamide
CID 2088463
(2-chloroquinolin-4-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 2355914
N-[(2-chloro-6-fluorophenyl)methyl]-N-methylquinoline-2-carboxamide
CID 2460870
2-chloro-N-phenylquinoline-4-carboxamide
CID 764044
(2-Methyl-4-phenyl-3-quinolinyl)(phenyl)methanone
CID 1215171

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-6-fluoroquinolin-3-yl)-1-(4-fluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2-chloro-6-fluoroquinolin-3-yl)-1-(4-fluorophenyl)prop-2-en-1-one (CID 73292078) is (E)-3-(2-chloro-6-fluoroquinolin-3-yl)-1-(4-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-chloro-6-fluoroquinolin-3-yl)-1-(4-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-chloro-6-fluoroquinolin-3-yl)-1-(4-fluorophenyl)prop-2-en-1-one is O=C(/C=C/c1cc2cc(F)ccc2nc1Cl)c1ccc(F)cc1.
What is the InChIKey of (E)-3-(2-chloro-6-fluoroquinolin-3-yl)-1-(4-fluorophenyl)prop-2-en-1-one?
The InChIKey is VFKATKUHJZFRFQ-FPYGCLRLSA-N. The full InChI is InChI=1S/C18H10ClF2NO/c19-18-12(9-13-10-15(21)6-7-16(13)22-18)3-8-17(23)11-1-4-14(20)5-2-11/h1-10H/b8-3+.
What are the key properties of (E)-3-(2-chloro-6-fluoroquinolin-3-yl)-1-(4-fluorophenyl)prop-2-en-1-one?
(E)-3-(2-chloro-6-fluoroquinolin-3-yl)-1-(4-fluorophenyl)prop-2-en-1-one has a molecular weight of 329.73 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-6-fluoroquinolin-3-yl)-1-(4-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 73292078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).