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

C33H28F3NO4 — CID 66914113

IUPAC3-(2-methylphenyl)-8-(trifluoromethyl)-4-[3-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]quinoline
SMILESCOc1cc(COc2cccc(-c3c(-c4ccccc4C)cnc4c(C(F)(F)F)cccc34)c2)cc(OC)c1OC
InChIInChI=1S/C33H28F3NO4/c1-20-9-5-6-12-24(20)26-18-37-31-25(13-8-14-27(31)33(34,35)36)30(26)22-10-7-11-23(17-22)41-19-21-15-28(38-2)32(40-4)29(16-21)39-3/h5-18H,19H2,1-4H3
InChIKeyUXHDLGSUGLQTGS-UHFFFAOYSA-N
MW559.58 g/mol
LogP8.50
Rot. Bonds8

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

3-(2-methylphenyl)-8-(trifluoromethyl)-4-[3-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]quinoline (PubChem CID 66914113) has the molecular formula C33H28F3NO4 and a molecular weight of 559.58 g/mol. Its IUPAC name is 3-(2-methylphenyl)-8-(trifluoromethyl)-4-[3-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]quinoline.

Molecular Properties

Compound Name3-(2-methylphenyl)-8-(trifluoromethyl)-4-[3-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]quinoline
PubChem CID66914113
Molecular FormulaC33H28F3NO4
Molecular Weight559.58 g/mol
Exact Mass559.20
IUPAC Name3-(2-methylphenyl)-8-(trifluoromethyl)-4-[3-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]quinoline
SMILESCOc1cc(COc2cccc(-c3c(-c4ccccc4C)cnc4c(C(F)(F)F)cccc34)c2)cc(OC)c1OC
InChIInChI=1S/C33H28F3NO4/c1-20-9-5-6-12-24(20)26-18-37-31-25(13-8-14-27(31)33(34,35)36)30(26)22-10-7-11-23(17-22)41-19-21-15-28(38-2)32(40-4)29(16-21)39-3/h5-18H,19H2,1-4H3
InChIKeyUXHDLGSUGLQTGS-UHFFFAOYSA-N
XLogP8.50
TPSA49.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.58
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 16727105
CID 16727105
CID 22132666
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CID 44472981
CID 44472981
CID 44472982
CID 44472982
CID 44472983
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CID 44472987
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CID 44472991
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CID 5351198
CID 5351198

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-8-(trifluoromethyl)-4-[3-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]quinoline?
The IUPAC name of 3-(2-methylphenyl)-8-(trifluoromethyl)-4-[3-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]quinoline (CID 66914113) is 3-(2-methylphenyl)-8-(trifluoromethyl)-4-[3-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]quinoline.
What is the SMILES notation for 3-(2-methylphenyl)-8-(trifluoromethyl)-4-[3-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]quinoline?
The canonical SMILES for 3-(2-methylphenyl)-8-(trifluoromethyl)-4-[3-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]quinoline is COc1cc(COc2cccc(-c3c(-c4ccccc4C)cnc4c(C(F)(F)F)cccc34)c2)cc(OC)c1OC.
What is the InChIKey of 3-(2-methylphenyl)-8-(trifluoromethyl)-4-[3-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]quinoline?
The InChIKey is UXHDLGSUGLQTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F3NO4/c1-20-9-5-6-12-24(20)26-18-37-31-25(13-8-14-27(31)33(34,35)36)30(26)22-10-7-11-23(17-22)41-19-21-15-28(38-2)32(40-4)29(16-21)39-3/h5-18H,19H2,1-4H3.
What are the key properties of 3-(2-methylphenyl)-8-(trifluoromethyl)-4-[3-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]quinoline?
3-(2-methylphenyl)-8-(trifluoromethyl)-4-[3-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]quinoline has a molecular weight of 559.58 g/mol, XLogP of 8.50, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-8-(trifluoromethyl)-4-[3-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]quinoline is sourced from PubChem (CID 66914113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).