3-[(Z)-2-[2,4-bis(trifluoromethyl)phenyl]ethenyl]-2-chloro-6-methoxyquinoline

C20H12ClF6NO — CID 127041054

IUPAC3-[(Z)-2-[2,4-bis(trifluoromethyl)phenyl]ethenyl]-2-chloro-6-methoxyquinoline
SMILESCOc1ccc2nc(Cl)c(/C=C\c3ccc(C(F)(F)F)cc3C(F)(F)F)cc2c1
InChIInChI=1S/C20H12ClF6NO/c1-29-15-6-7-17-13(9-15)8-12(18(21)28-17)3-2-11-4-5-14(19(22,23)24)10-16(11)20(25,26)27/h2-10H,1H3/b3-2-
InChIKeyLCPOJYPPWUBHQM-IHWYPQMZSA-N
MW431.76 g/mol
LogP7.10
Rot. Bonds3

About 3-[(Z)-2-[2,4-bis(trifluoromethyl)phenyl]ethenyl]-2-chloro-6-methoxyquinoline

3-[(Z)-2-[2,4-bis(trifluoromethyl)phenyl]ethenyl]-2-chloro-6-methoxyquinoline (PubChem CID 127041054) has the molecular formula C20H12ClF6NO and a molecular weight of 431.76 g/mol. Its IUPAC name is 3-[(Z)-2-[2,4-bis(trifluoromethyl)phenyl]ethenyl]-2-chloro-6-methoxyquinoline.

Molecular Properties

Compound Name3-[(Z)-2-[2,4-bis(trifluoromethyl)phenyl]ethenyl]-2-chloro-6-methoxyquinoline
PubChem CID127041054
Molecular FormulaC20H12ClF6NO
Molecular Weight431.76 g/mol
Exact Mass431.05
IUPAC Name3-[(Z)-2-[2,4-bis(trifluoromethyl)phenyl]ethenyl]-2-chloro-6-methoxyquinoline
SMILESCOc1ccc2nc(Cl)c(/C=C\c3ccc(C(F)(F)F)cc3C(F)(F)F)cc2c1
InChIInChI=1S/C20H12ClF6NO/c1-29-15-6-7-17-13(9-15)8-12(18(21)28-17)3-2-11-4-5-14(19(22,23)24)10-16(11)20(25,26)27/h2-10H,1H3/b3-2-
InChIKeyLCPOJYPPWUBHQM-IHWYPQMZSA-N
XLogP7.10
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.76
LogP ≤ 57.10
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 3-[(Z)-2-[2,4-bis(trifluoromethyl)phenyl]ethenyl]-2-chloro-6-methoxyquinoline?
The IUPAC name of 3-[(Z)-2-[2,4-bis(trifluoromethyl)phenyl]ethenyl]-2-chloro-6-methoxyquinoline (CID 127041054) is 3-[(Z)-2-[2,4-bis(trifluoromethyl)phenyl]ethenyl]-2-chloro-6-methoxyquinoline.
What is the SMILES notation for 3-[(Z)-2-[2,4-bis(trifluoromethyl)phenyl]ethenyl]-2-chloro-6-methoxyquinoline?
The canonical SMILES for 3-[(Z)-2-[2,4-bis(trifluoromethyl)phenyl]ethenyl]-2-chloro-6-methoxyquinoline is COc1ccc2nc(Cl)c(/C=C\c3ccc(C(F)(F)F)cc3C(F)(F)F)cc2c1.
What is the InChIKey of 3-[(Z)-2-[2,4-bis(trifluoromethyl)phenyl]ethenyl]-2-chloro-6-methoxyquinoline?
The InChIKey is LCPOJYPPWUBHQM-IHWYPQMZSA-N. The full InChI is InChI=1S/C20H12ClF6NO/c1-29-15-6-7-17-13(9-15)8-12(18(21)28-17)3-2-11-4-5-14(19(22,23)24)10-16(11)20(25,26)27/h2-10H,1H3/b3-2-.
What are the key properties of 3-[(Z)-2-[2,4-bis(trifluoromethyl)phenyl]ethenyl]-2-chloro-6-methoxyquinoline?
3-[(Z)-2-[2,4-bis(trifluoromethyl)phenyl]ethenyl]-2-chloro-6-methoxyquinoline has a molecular weight of 431.76 g/mol, XLogP of 7.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-2-[2,4-bis(trifluoromethyl)phenyl]ethenyl]-2-chloro-6-methoxyquinoline is sourced from PubChem (CID 127041054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).