1-(4-chloro-2-fluorophenyl)-6,7-dimethyl-3-[(E)-1-[4-(trifluoromethoxy)phenyl]prop-1-en-2-yl]cinnolin-4-one

C26H19ClF4N2O2 — CID 177048369

IUPAC1-(4-chloro-2-fluorophenyl)-6,7-dimethyl-3-[(E)-1-[4-(trifluoromethoxy)phenyl]prop-1-en-2-yl]cinnolin-4-one
SMILESC/C(=C\c1ccc(OC(F)(F)F)cc1)c1nn(-c2ccc(Cl)cc2F)c2cc(C)c(C)cc2c1=O
InChIInChI=1S/C26H19ClF4N2O2/c1-14-11-20-23(12-15(14)2)33(22-9-6-18(27)13-21(22)28)32-24(25(20)34)16(3)10-17-4-7-19(8-5-17)35-26(29,30)31/h4-13H,1-3H3/b16-10+
InChIKeyDAZNRMJQOYHJIU-MHWRWJLKSA-N
MW502.90 g/mol
LogP7.25
Rot. Bonds4

About 1-(4-chloro-2-fluorophenyl)-6,7-dimethyl-3-[(E)-1-[4-(trifluoromethoxy)phenyl]prop-1-en-2-yl]cinnolin-4-one

1-(4-chloro-2-fluorophenyl)-6,7-dimethyl-3-[(E)-1-[4-(trifluoromethoxy)phenyl]prop-1-en-2-yl]cinnolin-4-one (PubChem CID 177048369) has the molecular formula C26H19ClF4N2O2 and a molecular weight of 502.90 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-6,7-dimethyl-3-[(E)-1-[4-(trifluoromethoxy)phenyl]prop-1-en-2-yl]cinnolin-4-one.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-6,7-dimethyl-3-[(E)-1-[4-(trifluoromethoxy)phenyl]prop-1-en-2-yl]cinnolin-4-one
PubChem CID177048369
Molecular FormulaC26H19ClF4N2O2
Molecular Weight502.90 g/mol
Exact Mass502.11
IUPAC Name1-(4-chloro-2-fluorophenyl)-6,7-dimethyl-3-[(E)-1-[4-(trifluoromethoxy)phenyl]prop-1-en-2-yl]cinnolin-4-one
SMILESC/C(=C\c1ccc(OC(F)(F)F)cc1)c1nn(-c2ccc(Cl)cc2F)c2cc(C)c(C)cc2c1=O
InChIInChI=1S/C26H19ClF4N2O2/c1-14-11-20-23(12-15(14)2)33(22-9-6-18(27)13-21(22)28)32-24(25(20)34)16(3)10-17-4-7-19(8-5-17)35-26(29,30)31/h4-13H,1-3H3/b16-10+
InChIKeyDAZNRMJQOYHJIU-MHWRWJLKSA-N
XLogP7.25
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.90
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-6,7-dimethyl-3-[(E)-1-[4-(trifluoromethoxy)phenyl]prop-1-en-2-yl]cinnolin-4-one?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-6,7-dimethyl-3-[(E)-1-[4-(trifluoromethoxy)phenyl]prop-1-en-2-yl]cinnolin-4-one (CID 177048369) is 1-(4-chloro-2-fluorophenyl)-6,7-dimethyl-3-[(E)-1-[4-(trifluoromethoxy)phenyl]prop-1-en-2-yl]cinnolin-4-one.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-6,7-dimethyl-3-[(E)-1-[4-(trifluoromethoxy)phenyl]prop-1-en-2-yl]cinnolin-4-one?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-6,7-dimethyl-3-[(E)-1-[4-(trifluoromethoxy)phenyl]prop-1-en-2-yl]cinnolin-4-one is C/C(=C\c1ccc(OC(F)(F)F)cc1)c1nn(-c2ccc(Cl)cc2F)c2cc(C)c(C)cc2c1=O.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-6,7-dimethyl-3-[(E)-1-[4-(trifluoromethoxy)phenyl]prop-1-en-2-yl]cinnolin-4-one?
The InChIKey is DAZNRMJQOYHJIU-MHWRWJLKSA-N. The full InChI is InChI=1S/C26H19ClF4N2O2/c1-14-11-20-23(12-15(14)2)33(22-9-6-18(27)13-21(22)28)32-24(25(20)34)16(3)10-17-4-7-19(8-5-17)35-26(29,30)31/h4-13H,1-3H3/b16-10+.
What are the key properties of 1-(4-chloro-2-fluorophenyl)-6,7-dimethyl-3-[(E)-1-[4-(trifluoromethoxy)phenyl]prop-1-en-2-yl]cinnolin-4-one?
1-(4-chloro-2-fluorophenyl)-6,7-dimethyl-3-[(E)-1-[4-(trifluoromethoxy)phenyl]prop-1-en-2-yl]cinnolin-4-one has a molecular weight of 502.90 g/mol, XLogP of 7.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluorophenyl)-6,7-dimethyl-3-[(E)-1-[4-(trifluoromethoxy)phenyl]prop-1-en-2-yl]cinnolin-4-one is sourced from PubChem (CID 177048369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).