6-chloro-3-[4-[4-fluoro-3-(trifluoromethoxy)phenoxy]phenyl]-7-methoxy-2-methyl-1H-quinolin-4-one

C24H16ClF4NO4 — CID 90676098

IUPAC6-chloro-3-[4-[4-fluoro-3-(trifluoromethoxy)phenoxy]phenyl]-7-methoxy-2-methyl-1H-quinolin-4-one
SMILESCOc1cc2[nH]c(C)c(-c3ccc(Oc4ccc(F)c(OC(F)(F)F)c4)cc3)c(=O)c2cc1Cl
InChIInChI=1S/C24H16ClF4NO4/c1-12-22(23(31)16-10-17(25)20(32-2)11-19(16)30-12)13-3-5-14(6-4-13)33-15-7-8-18(26)21(9-15)34-24(27,28)29/h3-11H,1-2H3,(H,30,31)
InChIKeyNODSJJWLSJBCCN-UHFFFAOYSA-N
MW493.84 g/mol
LogP7.00
Rot. Bonds5

About 6-chloro-3-[4-[4-fluoro-3-(trifluoromethoxy)phenoxy]phenyl]-7-methoxy-2-methyl-1H-quinolin-4-one

6-chloro-3-[4-[4-fluoro-3-(trifluoromethoxy)phenoxy]phenyl]-7-methoxy-2-methyl-1H-quinolin-4-one (PubChem CID 90676098) has the molecular formula C24H16ClF4NO4 and a molecular weight of 493.84 g/mol. Its IUPAC name is 6-chloro-3-[4-[4-fluoro-3-(trifluoromethoxy)phenoxy]phenyl]-7-methoxy-2-methyl-1H-quinolin-4-one.

Molecular Properties

Compound Name6-chloro-3-[4-[4-fluoro-3-(trifluoromethoxy)phenoxy]phenyl]-7-methoxy-2-methyl-1H-quinolin-4-one
PubChem CID90676098
Molecular FormulaC24H16ClF4NO4
Molecular Weight493.84 g/mol
Exact Mass493.07
IUPAC Name6-chloro-3-[4-[4-fluoro-3-(trifluoromethoxy)phenoxy]phenyl]-7-methoxy-2-methyl-1H-quinolin-4-one
SMILESCOc1cc2[nH]c(C)c(-c3ccc(Oc4ccc(F)c(OC(F)(F)F)c4)cc3)c(=O)c2cc1Cl
InChIInChI=1S/C24H16ClF4NO4/c1-12-22(23(31)16-10-17(25)20(32-2)11-19(16)30-12)13-3-5-14(6-4-13)33-15-7-8-18(26)21(9-15)34-24(27,28)29/h3-11H,1-2H3,(H,30,31)
InChIKeyNODSJJWLSJBCCN-UHFFFAOYSA-N
XLogP7.00
TPSA60.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.84
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[4-[4-fluoro-3-(trifluoromethoxy)phenoxy]phenyl]-7-methoxy-2-methyl-1H-quinolin-4-one?
The IUPAC name of 6-chloro-3-[4-[4-fluoro-3-(trifluoromethoxy)phenoxy]phenyl]-7-methoxy-2-methyl-1H-quinolin-4-one (CID 90676098) is 6-chloro-3-[4-[4-fluoro-3-(trifluoromethoxy)phenoxy]phenyl]-7-methoxy-2-methyl-1H-quinolin-4-one.
What is the SMILES notation for 6-chloro-3-[4-[4-fluoro-3-(trifluoromethoxy)phenoxy]phenyl]-7-methoxy-2-methyl-1H-quinolin-4-one?
The canonical SMILES for 6-chloro-3-[4-[4-fluoro-3-(trifluoromethoxy)phenoxy]phenyl]-7-methoxy-2-methyl-1H-quinolin-4-one is COc1cc2[nH]c(C)c(-c3ccc(Oc4ccc(F)c(OC(F)(F)F)c4)cc3)c(=O)c2cc1Cl.
What is the InChIKey of 6-chloro-3-[4-[4-fluoro-3-(trifluoromethoxy)phenoxy]phenyl]-7-methoxy-2-methyl-1H-quinolin-4-one?
The InChIKey is NODSJJWLSJBCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF4NO4/c1-12-22(23(31)16-10-17(25)20(32-2)11-19(16)30-12)13-3-5-14(6-4-13)33-15-7-8-18(26)21(9-15)34-24(27,28)29/h3-11H,1-2H3,(H,30,31).
What are the key properties of 6-chloro-3-[4-[4-fluoro-3-(trifluoromethoxy)phenoxy]phenyl]-7-methoxy-2-methyl-1H-quinolin-4-one?
6-chloro-3-[4-[4-fluoro-3-(trifluoromethoxy)phenoxy]phenyl]-7-methoxy-2-methyl-1H-quinolin-4-one has a molecular weight of 493.84 g/mol, XLogP of 7.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[4-[4-fluoro-3-(trifluoromethoxy)phenoxy]phenyl]-7-methoxy-2-methyl-1H-quinolin-4-one is sourced from PubChem (CID 90676098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).