4-[3-[(2,5-dimethylphenyl)methoxy]phenyl]-3-[(2-methylphenyl)methyl]-8-(trifluoromethyl)quinoline

C33H28F3NO — CID 66914278

IUPAC4-[3-[(2,5-dimethylphenyl)methoxy]phenyl]-3-[(2-methylphenyl)methyl]-8-(trifluoromethyl)quinoline
SMILESCc1ccc(C)c(COc2cccc(-c3c(Cc4ccccc4C)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIInChI=1S/C33H28F3NO/c1-21-14-15-23(3)27(16-21)20-38-28-11-6-10-25(18-28)31-26(17-24-9-5-4-8-22(24)2)19-37-32-29(31)12-7-13-30(32)33(34,35)36/h4-16,18-19H,17,20H2,1-3H3
InChIKeyDNTJIVXNTUOROV-UHFFFAOYSA-N
MW511.59 g/mol
LogP9.02
Rot. Bonds6

About 4-[3-[(2,5-dimethylphenyl)methoxy]phenyl]-3-[(2-methylphenyl)methyl]-8-(trifluoromethyl)quinoline

4-[3-[(2,5-dimethylphenyl)methoxy]phenyl]-3-[(2-methylphenyl)methyl]-8-(trifluoromethyl)quinoline (PubChem CID 66914278) has the molecular formula C33H28F3NO and a molecular weight of 511.59 g/mol. Its IUPAC name is 4-[3-[(2,5-dimethylphenyl)methoxy]phenyl]-3-[(2-methylphenyl)methyl]-8-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name4-[3-[(2,5-dimethylphenyl)methoxy]phenyl]-3-[(2-methylphenyl)methyl]-8-(trifluoromethyl)quinoline
PubChem CID66914278
Molecular FormulaC33H28F3NO
Molecular Weight511.59 g/mol
Exact Mass511.21
IUPAC Name4-[3-[(2,5-dimethylphenyl)methoxy]phenyl]-3-[(2-methylphenyl)methyl]-8-(trifluoromethyl)quinoline
SMILESCc1ccc(C)c(COc2cccc(-c3c(Cc4ccccc4C)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIInChI=1S/C33H28F3NO/c1-21-14-15-23(3)27(16-21)20-38-28-11-6-10-25(18-28)31-26(17-24-9-5-4-8-22(24)2)19-37-32-29(31)12-7-13-30(32)33(34,35)36/h4-16,18-19H,17,20H2,1-3H3
InChIKeyDNTJIVXNTUOROV-UHFFFAOYSA-N
XLogP9.02
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.59
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2,5-dimethylphenyl)methoxy]phenyl]-3-[(2-methylphenyl)methyl]-8-(trifluoromethyl)quinoline?
The IUPAC name of 4-[3-[(2,5-dimethylphenyl)methoxy]phenyl]-3-[(2-methylphenyl)methyl]-8-(trifluoromethyl)quinoline (CID 66914278) is 4-[3-[(2,5-dimethylphenyl)methoxy]phenyl]-3-[(2-methylphenyl)methyl]-8-(trifluoromethyl)quinoline.
What is the SMILES notation for 4-[3-[(2,5-dimethylphenyl)methoxy]phenyl]-3-[(2-methylphenyl)methyl]-8-(trifluoromethyl)quinoline?
The canonical SMILES for 4-[3-[(2,5-dimethylphenyl)methoxy]phenyl]-3-[(2-methylphenyl)methyl]-8-(trifluoromethyl)quinoline is Cc1ccc(C)c(COc2cccc(-c3c(Cc4ccccc4C)cnc4c(C(F)(F)F)cccc34)c2)c1.
What is the InChIKey of 4-[3-[(2,5-dimethylphenyl)methoxy]phenyl]-3-[(2-methylphenyl)methyl]-8-(trifluoromethyl)quinoline?
The InChIKey is DNTJIVXNTUOROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F3NO/c1-21-14-15-23(3)27(16-21)20-38-28-11-6-10-25(18-28)31-26(17-24-9-5-4-8-22(24)2)19-37-32-29(31)12-7-13-30(32)33(34,35)36/h4-16,18-19H,17,20H2,1-3H3.
What are the key properties of 4-[3-[(2,5-dimethylphenyl)methoxy]phenyl]-3-[(2-methylphenyl)methyl]-8-(trifluoromethyl)quinoline?
4-[3-[(2,5-dimethylphenyl)methoxy]phenyl]-3-[(2-methylphenyl)methyl]-8-(trifluoromethyl)quinoline has a molecular weight of 511.59 g/mol, XLogP of 9.02, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2,5-dimethylphenyl)methoxy]phenyl]-3-[(2-methylphenyl)methyl]-8-(trifluoromethyl)quinoline is sourced from PubChem (CID 66914278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).