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

C30H21F4NO2 — CID 175972232

IUPAC6-fluoro-7-methoxy-2-methyl-3-[4-[4-[3-(trifluoromethyl)phenyl]phenyl]phenyl]-1H-quinolin-4-one
SMILESCOc1cc2[nH]c(C)c(-c3ccc(-c4ccc(-c5cccc(C(F)(F)F)c5)cc4)cc3)c(=O)c2cc1F
InChIInChI=1S/C30H21F4NO2/c1-17-28(29(36)24-15-25(31)27(37-2)16-26(24)35-17)21-12-10-19(11-13-21)18-6-8-20(9-7-18)22-4-3-5-23(14-22)30(32,33)34/h3-16H,1-2H3,(H,35,36)
InChIKeyNTODLVYAPQKTHY-UHFFFAOYSA-N
MW503.50 g/mol
LogP8.00
Rot. Bonds4

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

6-fluoro-7-methoxy-2-methyl-3-[4-[4-[3-(trifluoromethyl)phenyl]phenyl]phenyl]-1H-quinolin-4-one (PubChem CID 175972232) has the molecular formula C30H21F4NO2 and a molecular weight of 503.50 g/mol. Its IUPAC name is 6-fluoro-7-methoxy-2-methyl-3-[4-[4-[3-(trifluoromethyl)phenyl]phenyl]phenyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name6-fluoro-7-methoxy-2-methyl-3-[4-[4-[3-(trifluoromethyl)phenyl]phenyl]phenyl]-1H-quinolin-4-one
PubChem CID175972232
Molecular FormulaC30H21F4NO2
Molecular Weight503.50 g/mol
Exact Mass503.15
IUPAC Name6-fluoro-7-methoxy-2-methyl-3-[4-[4-[3-(trifluoromethyl)phenyl]phenyl]phenyl]-1H-quinolin-4-one
SMILESCOc1cc2[nH]c(C)c(-c3ccc(-c4ccc(-c5cccc(C(F)(F)F)c5)cc4)cc3)c(=O)c2cc1F
InChIInChI=1S/C30H21F4NO2/c1-17-28(29(36)24-15-25(31)27(37-2)16-26(24)35-17)21-12-10-19(11-13-21)18-6-8-20(9-7-18)22-4-3-5-23(14-22)30(32,33)34/h3-16H,1-2H3,(H,35,36)
InChIKeyNTODLVYAPQKTHY-UHFFFAOYSA-N
XLogP8.00
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.50
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-7-methoxy-2-methyl-3-[4-[4-[3-(trifluoromethyl)phenyl]phenyl]phenyl]-1H-quinolin-4-one?
The IUPAC name of 6-fluoro-7-methoxy-2-methyl-3-[4-[4-[3-(trifluoromethyl)phenyl]phenyl]phenyl]-1H-quinolin-4-one (CID 175972232) is 6-fluoro-7-methoxy-2-methyl-3-[4-[4-[3-(trifluoromethyl)phenyl]phenyl]phenyl]-1H-quinolin-4-one.
What is the SMILES notation for 6-fluoro-7-methoxy-2-methyl-3-[4-[4-[3-(trifluoromethyl)phenyl]phenyl]phenyl]-1H-quinolin-4-one?
The canonical SMILES for 6-fluoro-7-methoxy-2-methyl-3-[4-[4-[3-(trifluoromethyl)phenyl]phenyl]phenyl]-1H-quinolin-4-one is COc1cc2[nH]c(C)c(-c3ccc(-c4ccc(-c5cccc(C(F)(F)F)c5)cc4)cc3)c(=O)c2cc1F.
What is the InChIKey of 6-fluoro-7-methoxy-2-methyl-3-[4-[4-[3-(trifluoromethyl)phenyl]phenyl]phenyl]-1H-quinolin-4-one?
The InChIKey is NTODLVYAPQKTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21F4NO2/c1-17-28(29(36)24-15-25(31)27(37-2)16-26(24)35-17)21-12-10-19(11-13-21)18-6-8-20(9-7-18)22-4-3-5-23(14-22)30(32,33)34/h3-16H,1-2H3,(H,35,36).
What are the key properties of 6-fluoro-7-methoxy-2-methyl-3-[4-[4-[3-(trifluoromethyl)phenyl]phenyl]phenyl]-1H-quinolin-4-one?
6-fluoro-7-methoxy-2-methyl-3-[4-[4-[3-(trifluoromethyl)phenyl]phenyl]phenyl]-1H-quinolin-4-one has a molecular weight of 503.50 g/mol, XLogP of 8.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-7-methoxy-2-methyl-3-[4-[4-[3-(trifluoromethyl)phenyl]phenyl]phenyl]-1H-quinolin-4-one is sourced from PubChem (CID 175972232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).