2-chloro-3-[(E)-2-(4-fluorophenyl)ethenyl]-6-methoxyquinoline

C18H13ClFNO — CID 127040409

IUPAC2-chloro-3-[(E)-2-(4-fluorophenyl)ethenyl]-6-methoxyquinoline
SMILESCOc1ccc2nc(Cl)c(/C=C/c3ccc(F)cc3)cc2c1
InChIInChI=1S/C18H13ClFNO/c1-22-16-8-9-17-14(11-16)10-13(18(19)21-17)5-2-12-3-6-15(20)7-4-12/h2-11H,1H3/b5-2+
InChIKeyYYRMHPSVKSOIPO-GORDUTHDSA-N
MW313.76 g/mol
LogP5.21
Rot. Bonds3

About 2-chloro-3-[(E)-2-(4-fluorophenyl)ethenyl]-6-methoxyquinoline

2-chloro-3-[(E)-2-(4-fluorophenyl)ethenyl]-6-methoxyquinoline (PubChem CID 127040409) has the molecular formula C18H13ClFNO and a molecular weight of 313.76 g/mol. Its IUPAC name is 2-chloro-3-[(E)-2-(4-fluorophenyl)ethenyl]-6-methoxyquinoline.

Molecular Properties

Compound Name2-chloro-3-[(E)-2-(4-fluorophenyl)ethenyl]-6-methoxyquinoline
PubChem CID127040409
Molecular FormulaC18H13ClFNO
Molecular Weight313.76 g/mol
Exact Mass313.07
IUPAC Name2-chloro-3-[(E)-2-(4-fluorophenyl)ethenyl]-6-methoxyquinoline
SMILESCOc1ccc2nc(Cl)c(/C=C/c3ccc(F)cc3)cc2c1
InChIInChI=1S/C18H13ClFNO/c1-22-16-8-9-17-14(11-16)10-13(18(19)21-17)5-2-12-3-6-15(20)7-4-12/h2-11H,1H3/b5-2+
InChIKeyYYRMHPSVKSOIPO-GORDUTHDSA-N
XLogP5.21
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.76
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Quinacrine Dihydrochloride
CID 6239
(+-)-Quinacrine
CID 237
6-Chloro-2-methoxy-9-acridinamine
CID 19080
Acridine mustard
CID 8971
Quinacrine dihydrochloride dihydrate
CID 2725002
6-Methoxyquinoline
CID 14860
4-Amino-6-methoxy-2-(trifluoromethyl)-3-quinolinecarbonitrile
CID 824060
(R)-quinacrine
CID 446536
7-Methoxytacrine
CID 119053
9-Amino-2-methoxyacridine
CID 18867
N1-(2-Chloroethyl)-N3-(6-chloro-2-methoxy-9-acridinyl)-1,3-propanediamine
CID 28241
2-Chloro-6-methoxy-4-methylquinoline
CID 224788

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[(E)-2-(4-fluorophenyl)ethenyl]-6-methoxyquinoline?
The IUPAC name of 2-chloro-3-[(E)-2-(4-fluorophenyl)ethenyl]-6-methoxyquinoline (CID 127040409) is 2-chloro-3-[(E)-2-(4-fluorophenyl)ethenyl]-6-methoxyquinoline.
What is the SMILES notation for 2-chloro-3-[(E)-2-(4-fluorophenyl)ethenyl]-6-methoxyquinoline?
The canonical SMILES for 2-chloro-3-[(E)-2-(4-fluorophenyl)ethenyl]-6-methoxyquinoline is COc1ccc2nc(Cl)c(/C=C/c3ccc(F)cc3)cc2c1.
What is the InChIKey of 2-chloro-3-[(E)-2-(4-fluorophenyl)ethenyl]-6-methoxyquinoline?
The InChIKey is YYRMHPSVKSOIPO-GORDUTHDSA-N. The full InChI is InChI=1S/C18H13ClFNO/c1-22-16-8-9-17-14(11-16)10-13(18(19)21-17)5-2-12-3-6-15(20)7-4-12/h2-11H,1H3/b5-2+.
What are the key properties of 2-chloro-3-[(E)-2-(4-fluorophenyl)ethenyl]-6-methoxyquinoline?
2-chloro-3-[(E)-2-(4-fluorophenyl)ethenyl]-6-methoxyquinoline has a molecular weight of 313.76 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[(E)-2-(4-fluorophenyl)ethenyl]-6-methoxyquinoline is sourced from PubChem (CID 127040409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).