(3-chlorophenyl)-(2,4-dichloro-3-phenylquinolin-6-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol

C28H16Cl3F3N2O — CID 90101573

IUPAC(3-chlorophenyl)-(2,4-dichloro-3-phenylquinolin-6-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
SMILESOC(c1ccc(C(F)(F)F)nc1)(c1cccc(Cl)c1)c1ccc2nc(Cl)c(-c3ccccc3)c(Cl)c2c1
InChIInChI=1S/C28H16Cl3F3N2O/c29-20-8-4-7-17(13-20)27(37,19-10-12-23(35-15-19)28(32,33)34)18-9-11-22-21(14-18)25(30)24(26(31)36-22)16-5-2-1-3-6-16/h1-15,37H
InChIKeyPJSOWUHYHVFXQK-UHFFFAOYSA-N
MW559.80 g/mol
LogP8.56
Rot. Bonds4

About (3-chlorophenyl)-(2,4-dichloro-3-phenylquinolin-6-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol

(3-chlorophenyl)-(2,4-dichloro-3-phenylquinolin-6-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (PubChem CID 90101573) has the molecular formula C28H16Cl3F3N2O and a molecular weight of 559.80 g/mol. Its IUPAC name is (3-chlorophenyl)-(2,4-dichloro-3-phenylquinolin-6-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.

Molecular Properties

Compound Name(3-chlorophenyl)-(2,4-dichloro-3-phenylquinolin-6-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
PubChem CID90101573
Molecular FormulaC28H16Cl3F3N2O
Molecular Weight559.80 g/mol
Exact Mass558.03
IUPAC Name(3-chlorophenyl)-(2,4-dichloro-3-phenylquinolin-6-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol
SMILESOC(c1ccc(C(F)(F)F)nc1)(c1cccc(Cl)c1)c1ccc2nc(Cl)c(-c3ccccc3)c(Cl)c2c1
InChIInChI=1S/C28H16Cl3F3N2O/c29-20-8-4-7-17(13-20)27(37,19-10-12-23(35-15-19)28(32,33)34)18-9-11-22-21(14-18)25(30)24(26(31)36-22)16-5-2-1-3-6-16/h1-15,37H
InChIKeyPJSOWUHYHVFXQK-UHFFFAOYSA-N
XLogP8.56
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.80
LogP ≤ 58.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-(2,4-dichloro-3-phenylquinolin-6-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The IUPAC name of (3-chlorophenyl)-(2,4-dichloro-3-phenylquinolin-6-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (CID 90101573) is (3-chlorophenyl)-(2,4-dichloro-3-phenylquinolin-6-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.
What is the SMILES notation for (3-chlorophenyl)-(2,4-dichloro-3-phenylquinolin-6-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The canonical SMILES for (3-chlorophenyl)-(2,4-dichloro-3-phenylquinolin-6-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is OC(c1ccc(C(F)(F)F)nc1)(c1cccc(Cl)c1)c1ccc2nc(Cl)c(-c3ccccc3)c(Cl)c2c1.
What is the InChIKey of (3-chlorophenyl)-(2,4-dichloro-3-phenylquinolin-6-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
The InChIKey is PJSOWUHYHVFXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16Cl3F3N2O/c29-20-8-4-7-17(13-20)27(37,19-10-12-23(35-15-19)28(32,33)34)18-9-11-22-21(14-18)25(30)24(26(31)36-22)16-5-2-1-3-6-16/h1-15,37H.
What are the key properties of (3-chlorophenyl)-(2,4-dichloro-3-phenylquinolin-6-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol?
(3-chlorophenyl)-(2,4-dichloro-3-phenylquinolin-6-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol has a molecular weight of 559.80 g/mol, XLogP of 8.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-(2,4-dichloro-3-phenylquinolin-6-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol is sourced from PubChem (CID 90101573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).