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

C24H16ClF4NO2 — CID 67615985

IUPAC6-chloro-7-fluoro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one
SMILESCc1c(-c2ccc(Cc3ccc(OC(F)(F)F)cc3)cc2)[nH]c2cc(F)c(Cl)cc2c1=O
InChIInChI=1S/C24H16ClF4NO2/c1-13-22(30-21-12-20(26)19(25)11-18(21)23(13)31)16-6-2-14(3-7-16)10-15-4-8-17(9-5-15)32-24(27,28)29/h2-9,11-12H,10H2,1H3,(H,30,31)
InChIKeyYZBWEXLTNGJTFQ-UHFFFAOYSA-N
MW461.84 g/mol
LogP6.79
Rot. Bonds4

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

6-chloro-7-fluoro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one (PubChem CID 67615985) has the molecular formula C24H16ClF4NO2 and a molecular weight of 461.84 g/mol. Its IUPAC name is 6-chloro-7-fluoro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name6-chloro-7-fluoro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one
PubChem CID67615985
Molecular FormulaC24H16ClF4NO2
Molecular Weight461.84 g/mol
Exact Mass461.08
IUPAC Name6-chloro-7-fluoro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one
SMILESCc1c(-c2ccc(Cc3ccc(OC(F)(F)F)cc3)cc2)[nH]c2cc(F)c(Cl)cc2c1=O
InChIInChI=1S/C24H16ClF4NO2/c1-13-22(30-21-12-20(26)19(25)11-18(21)23(13)31)16-6-2-14(3-7-16)10-15-4-8-17(9-5-15)32-24(27,28)29/h2-9,11-12H,10H2,1H3,(H,30,31)
InChIKeyYZBWEXLTNGJTFQ-UHFFFAOYSA-N
XLogP6.79
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.84
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-fluoro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one?
The IUPAC name of 6-chloro-7-fluoro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one (CID 67615985) is 6-chloro-7-fluoro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one.
What is the SMILES notation for 6-chloro-7-fluoro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one?
The canonical SMILES for 6-chloro-7-fluoro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one is Cc1c(-c2ccc(Cc3ccc(OC(F)(F)F)cc3)cc2)[nH]c2cc(F)c(Cl)cc2c1=O.
What is the InChIKey of 6-chloro-7-fluoro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one?
The InChIKey is YZBWEXLTNGJTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF4NO2/c1-13-22(30-21-12-20(26)19(25)11-18(21)23(13)31)16-6-2-14(3-7-16)10-15-4-8-17(9-5-15)32-24(27,28)29/h2-9,11-12H,10H2,1H3,(H,30,31).
What are the key properties of 6-chloro-7-fluoro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one?
6-chloro-7-fluoro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one has a molecular weight of 461.84 g/mol, XLogP of 6.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-fluoro-3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one is sourced from PubChem (CID 67615985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).