(3-chlorophenyl)-(2,4-dichloro-3-cyclohexylquinolin-6-yl)-pyridin-3-ylmethanol

C27H23Cl3N2O — CID 118022884

IUPAC(3-chlorophenyl)-(2,4-dichloro-3-cyclohexylquinolin-6-yl)-pyridin-3-ylmethanol
SMILESOC(c1cccnc1)(c1cccc(Cl)c1)c1ccc2nc(Cl)c(C3CCCCC3)c(Cl)c2c1
InChIInChI=1S/C27H23Cl3N2O/c28-21-10-4-8-18(14-21)27(33,20-9-5-13-31-16-20)19-11-12-23-22(15-19)25(29)24(26(30)32-23)17-6-2-1-3-7-17/h4-5,8-17,33H,1-3,6-7H2
InChIKeyPCTSOYJPBCHEKR-UHFFFAOYSA-N
MW497.85 g/mol
LogP7.92
Rot. Bonds4

About (3-chlorophenyl)-(2,4-dichloro-3-cyclohexylquinolin-6-yl)-pyridin-3-ylmethanol

(3-chlorophenyl)-(2,4-dichloro-3-cyclohexylquinolin-6-yl)-pyridin-3-ylmethanol (PubChem CID 118022884) has the molecular formula C27H23Cl3N2O and a molecular weight of 497.85 g/mol. Its IUPAC name is (3-chlorophenyl)-(2,4-dichloro-3-cyclohexylquinolin-6-yl)-pyridin-3-ylmethanol.

Molecular Properties

Compound Name(3-chlorophenyl)-(2,4-dichloro-3-cyclohexylquinolin-6-yl)-pyridin-3-ylmethanol
PubChem CID118022884
Molecular FormulaC27H23Cl3N2O
Molecular Weight497.85 g/mol
Exact Mass496.09
IUPAC Name(3-chlorophenyl)-(2,4-dichloro-3-cyclohexylquinolin-6-yl)-pyridin-3-ylmethanol
SMILESOC(c1cccnc1)(c1cccc(Cl)c1)c1ccc2nc(Cl)c(C3CCCCC3)c(Cl)c2c1
InChIInChI=1S/C27H23Cl3N2O/c28-21-10-4-8-18(14-21)27(33,20-9-5-13-31-16-20)19-11-12-23-22(15-19)25(29)24(26(30)32-23)17-6-2-1-3-7-17/h4-5,8-17,33H,1-3,6-7H2
InChIKeyPCTSOYJPBCHEKR-UHFFFAOYSA-N
XLogP7.92
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.85
LogP ≤ 57.92
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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Related Compounds

(1R)-1-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2,2-dipyridin-3-ylethanol
CID 16722295
4-(3-(6-Isopropylquinolin-8-yl)phenyl)-2-methyl-3-(pyridin-4-yl)butan-2-ol
CID 20814950
(2,4-Dichloro-3-phenylquinolin-6-yl)-phenyl-pyridin-3-ylmethanol
CID 117869774
1-(3-Chlorophenyl)-1-methyl-2-phenyl-2-(2-pyridine)ethanol
CID 31034
[2,4-Dichloro-3-[(4-chlorophenyl)methyl]quinolin-6-yl]-pyridin-3-yl-(1,3-thiazol-5-yl)methanol
CID 74221325
1-[2-(3,5-Dichlorophenyl)-3-pyridinyl]-2-pyridin-2-yl-2-pyridin-3-ylethanol
CID 137640626
1-[2-(3-Chlorophenyl)-3-pyridinyl]-2,2-dipyridin-3-ylethanol
CID 137642361
2-[2-(3,5-Dichlorophenyl)-3-pyridinyl]-1,1-dipyridin-3-ylethanol
CID 137656105
(2,4-Dichloro-3-phenylquinolin-6-yl)-phenyl-pyridin-4-ylmethanol
CID 117868837
(3-Chlorophenyl)-[2,4-dichloro-3-(thiophen-2-ylmethyl)quinolin-6-yl]-pyridin-3-ylmethanol
CID 74220545
(3-(4-(1H-Pyrazol-1-yl)benzyl)-2,4-dichloroquinolin-6-yl)(4-chlorophenyl)(pyridin-3-yl)methanol
CID 74220747
[2,4-Dichloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-fluorophenyl)-pyridin-3-ylmethanol
CID 74220748

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-(2,4-dichloro-3-cyclohexylquinolin-6-yl)-pyridin-3-ylmethanol?
The IUPAC name of (3-chlorophenyl)-(2,4-dichloro-3-cyclohexylquinolin-6-yl)-pyridin-3-ylmethanol (CID 118022884) is (3-chlorophenyl)-(2,4-dichloro-3-cyclohexylquinolin-6-yl)-pyridin-3-ylmethanol.
What is the SMILES notation for (3-chlorophenyl)-(2,4-dichloro-3-cyclohexylquinolin-6-yl)-pyridin-3-ylmethanol?
The canonical SMILES for (3-chlorophenyl)-(2,4-dichloro-3-cyclohexylquinolin-6-yl)-pyridin-3-ylmethanol is OC(c1cccnc1)(c1cccc(Cl)c1)c1ccc2nc(Cl)c(C3CCCCC3)c(Cl)c2c1.
What is the InChIKey of (3-chlorophenyl)-(2,4-dichloro-3-cyclohexylquinolin-6-yl)-pyridin-3-ylmethanol?
The InChIKey is PCTSOYJPBCHEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl3N2O/c28-21-10-4-8-18(14-21)27(33,20-9-5-13-31-16-20)19-11-12-23-22(15-19)25(29)24(26(30)32-23)17-6-2-1-3-7-17/h4-5,8-17,33H,1-3,6-7H2.
What are the key properties of (3-chlorophenyl)-(2,4-dichloro-3-cyclohexylquinolin-6-yl)-pyridin-3-ylmethanol?
(3-chlorophenyl)-(2,4-dichloro-3-cyclohexylquinolin-6-yl)-pyridin-3-ylmethanol has a molecular weight of 497.85 g/mol, XLogP of 7.92, 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-cyclohexylquinolin-6-yl)-pyridin-3-ylmethanol is sourced from PubChem (CID 118022884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).