(3-tert-butyl-2,4-dichloroquinolin-6-yl)-(3-chlorophenyl)-pyridin-3-ylmethanol

C25H21Cl3N2O — CID 118022692

IUPAC(3-tert-butyl-2,4-dichloroquinolin-6-yl)-(3-chlorophenyl)-pyridin-3-ylmethanol
SMILESCC(C)(C)c1c(Cl)nc2ccc(C(O)(c3cccnc3)c3cccc(Cl)c3)cc2c1Cl
InChIInChI=1S/C25H21Cl3N2O/c1-24(2,3)21-22(27)19-13-16(9-10-20(19)30-23(21)28)25(31,17-7-5-11-29-14-17)15-6-4-8-18(26)12-15/h4-14,31H,1-3H3
InChIKeyDKGHINYMIQEBSY-UHFFFAOYSA-N
MW471.82 g/mol
LogP7.17
Rot. Bonds3

About (3-tert-butyl-2,4-dichloroquinolin-6-yl)-(3-chlorophenyl)-pyridin-3-ylmethanol

(3-tert-butyl-2,4-dichloroquinolin-6-yl)-(3-chlorophenyl)-pyridin-3-ylmethanol (PubChem CID 118022692) has the molecular formula C25H21Cl3N2O and a molecular weight of 471.82 g/mol. Its IUPAC name is (3-tert-butyl-2,4-dichloroquinolin-6-yl)-(3-chlorophenyl)-pyridin-3-ylmethanol.

Molecular Properties

Compound Name(3-tert-butyl-2,4-dichloroquinolin-6-yl)-(3-chlorophenyl)-pyridin-3-ylmethanol
PubChem CID118022692
Molecular FormulaC25H21Cl3N2O
Molecular Weight471.82 g/mol
Exact Mass470.07
IUPAC Name(3-tert-butyl-2,4-dichloroquinolin-6-yl)-(3-chlorophenyl)-pyridin-3-ylmethanol
SMILESCC(C)(C)c1c(Cl)nc2ccc(C(O)(c3cccnc3)c3cccc(Cl)c3)cc2c1Cl
InChIInChI=1S/C25H21Cl3N2O/c1-24(2,3)21-22(27)19-13-16(9-10-20(19)30-23(21)28)25(31,17-7-5-11-29-14-17)15-6-4-8-18(26)12-15/h4-14,31H,1-3H3
InChIKeyDKGHINYMIQEBSY-UHFFFAOYSA-N
XLogP7.17
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.82
LogP ≤ 57.17
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-tert-butyl-2,4-dichloroquinolin-6-yl)-(3-chlorophenyl)-pyridin-3-ylmethanol?
The IUPAC name of (3-tert-butyl-2,4-dichloroquinolin-6-yl)-(3-chlorophenyl)-pyridin-3-ylmethanol (CID 118022692) is (3-tert-butyl-2,4-dichloroquinolin-6-yl)-(3-chlorophenyl)-pyridin-3-ylmethanol.
What is the SMILES notation for (3-tert-butyl-2,4-dichloroquinolin-6-yl)-(3-chlorophenyl)-pyridin-3-ylmethanol?
The canonical SMILES for (3-tert-butyl-2,4-dichloroquinolin-6-yl)-(3-chlorophenyl)-pyridin-3-ylmethanol is CC(C)(C)c1c(Cl)nc2ccc(C(O)(c3cccnc3)c3cccc(Cl)c3)cc2c1Cl.
What is the InChIKey of (3-tert-butyl-2,4-dichloroquinolin-6-yl)-(3-chlorophenyl)-pyridin-3-ylmethanol?
The InChIKey is DKGHINYMIQEBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl3N2O/c1-24(2,3)21-22(27)19-13-16(9-10-20(19)30-23(21)28)25(31,17-7-5-11-29-14-17)15-6-4-8-18(26)12-15/h4-14,31H,1-3H3.
What are the key properties of (3-tert-butyl-2,4-dichloroquinolin-6-yl)-(3-chlorophenyl)-pyridin-3-ylmethanol?
(3-tert-butyl-2,4-dichloroquinolin-6-yl)-(3-chlorophenyl)-pyridin-3-ylmethanol has a molecular weight of 471.82 g/mol, XLogP of 7.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-2,4-dichloroquinolin-6-yl)-(3-chlorophenyl)-pyridin-3-ylmethanol is sourced from PubChem (CID 118022692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).