2-chloro-6-methoxy-3-[(Z)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinoline

C19H13ClF3NO — CID 127041131

IUPAC2-chloro-6-methoxy-3-[(Z)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinoline
SMILESCOc1ccc2nc(Cl)c(/C=C\c3ccc(C(F)(F)F)cc3)cc2c1
InChIInChI=1S/C19H13ClF3NO/c1-25-16-8-9-17-14(11-16)10-13(18(20)24-17)5-2-12-3-6-15(7-4-12)19(21,22)23/h2-11H,1H3/b5-2-
InChIKeyVDPMPSCTBQPGOR-DJWKRKHSSA-N
MW363.77 g/mol
LogP6.09
Rot. Bonds3

About 2-chloro-6-methoxy-3-[(Z)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinoline

2-chloro-6-methoxy-3-[(Z)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinoline (PubChem CID 127041131) has the molecular formula C19H13ClF3NO and a molecular weight of 363.77 g/mol. Its IUPAC name is 2-chloro-6-methoxy-3-[(Z)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinoline.

Molecular Properties

Compound Name2-chloro-6-methoxy-3-[(Z)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinoline
PubChem CID127041131
Molecular FormulaC19H13ClF3NO
Molecular Weight363.77 g/mol
Exact Mass363.06
IUPAC Name2-chloro-6-methoxy-3-[(Z)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinoline
SMILESCOc1ccc2nc(Cl)c(/C=C\c3ccc(C(F)(F)F)cc3)cc2c1
InChIInChI=1S/C19H13ClF3NO/c1-25-16-8-9-17-14(11-16)10-13(18(20)24-17)5-2-12-3-6-15(7-4-12)19(21,22)23/h2-11H,1H3/b5-2-
InChIKeyVDPMPSCTBQPGOR-DJWKRKHSSA-N
XLogP6.09
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.77
LogP ≤ 56.09
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-methoxy-3-[(Z)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinoline?
The IUPAC name of 2-chloro-6-methoxy-3-[(Z)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinoline (CID 127041131) is 2-chloro-6-methoxy-3-[(Z)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinoline.
What is the SMILES notation for 2-chloro-6-methoxy-3-[(Z)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinoline?
The canonical SMILES for 2-chloro-6-methoxy-3-[(Z)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinoline is COc1ccc2nc(Cl)c(/C=C\c3ccc(C(F)(F)F)cc3)cc2c1.
What is the InChIKey of 2-chloro-6-methoxy-3-[(Z)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinoline?
The InChIKey is VDPMPSCTBQPGOR-DJWKRKHSSA-N. The full InChI is InChI=1S/C19H13ClF3NO/c1-25-16-8-9-17-14(11-16)10-13(18(20)24-17)5-2-12-3-6-15(7-4-12)19(21,22)23/h2-11H,1H3/b5-2-.
What are the key properties of 2-chloro-6-methoxy-3-[(Z)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinoline?
2-chloro-6-methoxy-3-[(Z)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinoline has a molecular weight of 363.77 g/mol, XLogP of 6.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-methoxy-3-[(Z)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinoline is sourced from PubChem (CID 127041131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).