(3-chlorophenyl)-[2,4-dichloro-3-[(4-fluorophenyl)methyl]quinolin-6-yl]-pyridin-3-ylmethanol

C28H18Cl3FN2O — CID 74221199

IUPAC(3-chlorophenyl)-[2,4-dichloro-3-[(4-fluorophenyl)methyl]quinolin-6-yl]-pyridin-3-ylmethanol
SMILESOC(c1cccnc1)(c1cccc(Cl)c1)c1ccc2nc(Cl)c(Cc3ccc(F)cc3)c(Cl)c2c1
InChIInChI=1S/C28H18Cl3FN2O/c29-21-5-1-3-18(14-21)28(35,20-4-2-12-33-16-20)19-8-11-25-23(15-19)26(30)24(27(31)34-25)13-17-6-9-22(32)10-7-17/h1-12,14-16,35H,13H2
InChIKeySBTJHLXFEXNJQZ-UHFFFAOYSA-N
MW523.82 g/mol
LogP7.60
Rot. Bonds5

About (3-chlorophenyl)-[2,4-dichloro-3-[(4-fluorophenyl)methyl]quinolin-6-yl]-pyridin-3-ylmethanol

(3-chlorophenyl)-[2,4-dichloro-3-[(4-fluorophenyl)methyl]quinolin-6-yl]-pyridin-3-ylmethanol (PubChem CID 74221199) has the molecular formula C28H18Cl3FN2O and a molecular weight of 523.82 g/mol. Its IUPAC name is (3-chlorophenyl)-[2,4-dichloro-3-[(4-fluorophenyl)methyl]quinolin-6-yl]-pyridin-3-ylmethanol.

Molecular Properties

Compound Name(3-chlorophenyl)-[2,4-dichloro-3-[(4-fluorophenyl)methyl]quinolin-6-yl]-pyridin-3-ylmethanol
PubChem CID74221199
Molecular FormulaC28H18Cl3FN2O
Molecular Weight523.82 g/mol
Exact Mass522.05
IUPAC Name(3-chlorophenyl)-[2,4-dichloro-3-[(4-fluorophenyl)methyl]quinolin-6-yl]-pyridin-3-ylmethanol
SMILESOC(c1cccnc1)(c1cccc(Cl)c1)c1ccc2nc(Cl)c(Cc3ccc(F)cc3)c(Cl)c2c1
InChIInChI=1S/C28H18Cl3FN2O/c29-21-5-1-3-18(14-21)28(35,20-4-2-12-33-16-20)19-8-11-25-23(15-19)26(30)24(27(31)34-25)13-17-6-9-22(32)10-7-17/h1-12,14-16,35H,13H2
InChIKeySBTJHLXFEXNJQZ-UHFFFAOYSA-N
XLogP7.60
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.82
LogP ≤ 57.60
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-[(4-fluorophenyl)methyl]quinolin-6-yl]-pyridin-3-ylmethanol?
The IUPAC name of (3-chlorophenyl)-[2,4-dichloro-3-[(4-fluorophenyl)methyl]quinolin-6-yl]-pyridin-3-ylmethanol (CID 74221199) is (3-chlorophenyl)-[2,4-dichloro-3-[(4-fluorophenyl)methyl]quinolin-6-yl]-pyridin-3-ylmethanol.
What is the SMILES notation for (3-chlorophenyl)-[2,4-dichloro-3-[(4-fluorophenyl)methyl]quinolin-6-yl]-pyridin-3-ylmethanol?
The canonical SMILES for (3-chlorophenyl)-[2,4-dichloro-3-[(4-fluorophenyl)methyl]quinolin-6-yl]-pyridin-3-ylmethanol is OC(c1cccnc1)(c1cccc(Cl)c1)c1ccc2nc(Cl)c(Cc3ccc(F)cc3)c(Cl)c2c1.
What is the InChIKey of (3-chlorophenyl)-[2,4-dichloro-3-[(4-fluorophenyl)methyl]quinolin-6-yl]-pyridin-3-ylmethanol?
The InChIKey is SBTJHLXFEXNJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18Cl3FN2O/c29-21-5-1-3-18(14-21)28(35,20-4-2-12-33-16-20)19-8-11-25-23(15-19)26(30)24(27(31)34-25)13-17-6-9-22(32)10-7-17/h1-12,14-16,35H,13H2.
What are the key properties of (3-chlorophenyl)-[2,4-dichloro-3-[(4-fluorophenyl)methyl]quinolin-6-yl]-pyridin-3-ylmethanol?
(3-chlorophenyl)-[2,4-dichloro-3-[(4-fluorophenyl)methyl]quinolin-6-yl]-pyridin-3-ylmethanol has a molecular weight of 523.82 g/mol, XLogP of 7.60, 5 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-[(4-fluorophenyl)methyl]quinolin-6-yl]-pyridin-3-ylmethanol is sourced from PubChem (CID 74221199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).