3-(2-methylphenyl)-4-[3-[(4-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinoline

C30H21F3N2O3 — CID 66913911

IUPAC3-(2-methylphenyl)-4-[3-[(4-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinoline
SMILESCc1ccccc1-c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(OCc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C30H21F3N2O3/c1-19-6-2-3-9-24(19)26-17-34-29-25(10-5-11-27(29)30(31,32)33)28(26)21-7-4-8-23(16-21)38-18-20-12-14-22(15-13-20)35(36)37/h2-17H,18H2,1H3
InChIKeyNSVOCZHJFQOMGD-UHFFFAOYSA-N
MW514.50 g/mol
LogP8.38
Rot. Bonds6

About 3-(2-methylphenyl)-4-[3-[(4-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinoline

3-(2-methylphenyl)-4-[3-[(4-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinoline (PubChem CID 66913911) has the molecular formula C30H21F3N2O3 and a molecular weight of 514.50 g/mol. Its IUPAC name is 3-(2-methylphenyl)-4-[3-[(4-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name3-(2-methylphenyl)-4-[3-[(4-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinoline
PubChem CID66913911
Molecular FormulaC30H21F3N2O3
Molecular Weight514.50 g/mol
Exact Mass514.15
IUPAC Name3-(2-methylphenyl)-4-[3-[(4-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinoline
SMILESCc1ccccc1-c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(OCc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C30H21F3N2O3/c1-19-6-2-3-9-24(19)26-17-34-29-25(10-5-11-27(29)30(31,32)33)28(26)21-7-4-8-23(16-21)38-18-20-12-14-22(15-13-20)35(36)37/h2-17H,18H2,1H3
InChIKeyNSVOCZHJFQOMGD-UHFFFAOYSA-N
XLogP8.38
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.50
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(2-methylphenyl)-4-[3-[(4-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-4-[3-[(4-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinoline?
The IUPAC name of 3-(2-methylphenyl)-4-[3-[(4-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinoline (CID 66913911) is 3-(2-methylphenyl)-4-[3-[(4-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinoline.
What is the SMILES notation for 3-(2-methylphenyl)-4-[3-[(4-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinoline?
The canonical SMILES for 3-(2-methylphenyl)-4-[3-[(4-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinoline is Cc1ccccc1-c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(OCc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 3-(2-methylphenyl)-4-[3-[(4-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinoline?
The InChIKey is NSVOCZHJFQOMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21F3N2O3/c1-19-6-2-3-9-24(19)26-17-34-29-25(10-5-11-27(29)30(31,32)33)28(26)21-7-4-8-23(16-21)38-18-20-12-14-22(15-13-20)35(36)37/h2-17H,18H2,1H3.
What are the key properties of 3-(2-methylphenyl)-4-[3-[(4-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinoline?
3-(2-methylphenyl)-4-[3-[(4-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinoline has a molecular weight of 514.50 g/mol, XLogP of 8.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-4-[3-[(4-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinoline is sourced from PubChem (CID 66913911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).