[4-[3-[(4-methylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone

C31H22F3NO2 — CID 66913721

IUPAC[4-[3-[(4-methylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone
SMILESCc1ccc(COc2cccc(-c3c(C(=O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIInChI=1S/C31H22F3NO2/c1-20-13-15-21(16-14-20)19-37-24-10-5-9-23(17-24)28-25-11-6-12-27(31(32,33)34)29(25)35-18-26(28)30(36)22-7-3-2-4-8-22/h2-18H,19H2,1H3
InChIKeyIUSHIWIICHEVOW-UHFFFAOYSA-N
MW497.52 g/mol
LogP8.04
Rot. Bonds6

About [4-[3-[(4-methylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone

[4-[3-[(4-methylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone (PubChem CID 66913721) has the molecular formula C31H22F3NO2 and a molecular weight of 497.52 g/mol. Its IUPAC name is [4-[3-[(4-methylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[3-[(4-methylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone
PubChem CID66913721
Molecular FormulaC31H22F3NO2
Molecular Weight497.52 g/mol
Exact Mass497.16
IUPAC Name[4-[3-[(4-methylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone
SMILESCc1ccc(COc2cccc(-c3c(C(=O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIInChI=1S/C31H22F3NO2/c1-20-13-15-21(16-14-20)19-37-24-10-5-9-23(17-24)28-25-11-6-12-27(31(32,33)34)29(25)35-18-26(28)30(36)22-7-3-2-4-8-22/h2-18H,19H2,1H3
InChIKeyIUSHIWIICHEVOW-UHFFFAOYSA-N
XLogP8.04
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.52
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[(4-methylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone?
The IUPAC name of [4-[3-[(4-methylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone (CID 66913721) is [4-[3-[(4-methylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone.
What is the SMILES notation for [4-[3-[(4-methylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone?
The canonical SMILES for [4-[3-[(4-methylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone is Cc1ccc(COc2cccc(-c3c(C(=O)c4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1.
What is the InChIKey of [4-[3-[(4-methylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone?
The InChIKey is IUSHIWIICHEVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F3NO2/c1-20-13-15-21(16-14-20)19-37-24-10-5-9-23(17-24)28-25-11-6-12-27(31(32,33)34)29(25)35-18-26(28)30(36)22-7-3-2-4-8-22/h2-18H,19H2,1H3.
What are the key properties of [4-[3-[(4-methylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone?
[4-[3-[(4-methylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone has a molecular weight of 497.52 g/mol, XLogP of 8.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(4-methylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone is sourced from PubChem (CID 66913721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).