(4-chloro-2-ethyl-3-phenylquinolin-6-yl)-(4-fluorophenyl)-pyridin-3-ylmethanol

C29H22ClFN2O — CID 74221684

IUPAC(4-chloro-2-ethyl-3-phenylquinolin-6-yl)-(4-fluorophenyl)-pyridin-3-ylmethanol
SMILESCCc1nc2ccc(C(O)(c3ccc(F)cc3)c3cccnc3)cc2c(Cl)c1-c1ccccc1
InChIInChI=1S/C29H22ClFN2O/c1-2-25-27(19-7-4-3-5-8-19)28(30)24-17-21(12-15-26(24)33-25)29(34,22-9-6-16-32-18-22)20-10-13-23(31)14-11-20/h3-18,34H,2H2,1H3
InChIKeyJDUROWPKSVCBEL-UHFFFAOYSA-N
MW468.96 g/mol
LogP6.94
Rot. Bonds5

About (4-chloro-2-ethyl-3-phenylquinolin-6-yl)-(4-fluorophenyl)-pyridin-3-ylmethanol

(4-chloro-2-ethyl-3-phenylquinolin-6-yl)-(4-fluorophenyl)-pyridin-3-ylmethanol (PubChem CID 74221684) has the molecular formula C29H22ClFN2O and a molecular weight of 468.96 g/mol. Its IUPAC name is (4-chloro-2-ethyl-3-phenylquinolin-6-yl)-(4-fluorophenyl)-pyridin-3-ylmethanol.

Molecular Properties

Compound Name(4-chloro-2-ethyl-3-phenylquinolin-6-yl)-(4-fluorophenyl)-pyridin-3-ylmethanol
PubChem CID74221684
Molecular FormulaC29H22ClFN2O
Molecular Weight468.96 g/mol
Exact Mass468.14
IUPAC Name(4-chloro-2-ethyl-3-phenylquinolin-6-yl)-(4-fluorophenyl)-pyridin-3-ylmethanol
SMILESCCc1nc2ccc(C(O)(c3ccc(F)cc3)c3cccnc3)cc2c(Cl)c1-c1ccccc1
InChIInChI=1S/C29H22ClFN2O/c1-2-25-27(19-7-4-3-5-8-19)28(30)24-17-21(12-15-26(24)33-25)29(34,22-9-6-16-32-18-22)20-10-13-23(31)14-11-20/h3-18,34H,2H2,1H3
InChIKeyJDUROWPKSVCBEL-UHFFFAOYSA-N
XLogP6.94
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.96
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-ethyl-3-phenylquinolin-6-yl)-(4-fluorophenyl)-pyridin-3-ylmethanol?
The IUPAC name of (4-chloro-2-ethyl-3-phenylquinolin-6-yl)-(4-fluorophenyl)-pyridin-3-ylmethanol (CID 74221684) is (4-chloro-2-ethyl-3-phenylquinolin-6-yl)-(4-fluorophenyl)-pyridin-3-ylmethanol.
What is the SMILES notation for (4-chloro-2-ethyl-3-phenylquinolin-6-yl)-(4-fluorophenyl)-pyridin-3-ylmethanol?
The canonical SMILES for (4-chloro-2-ethyl-3-phenylquinolin-6-yl)-(4-fluorophenyl)-pyridin-3-ylmethanol is CCc1nc2ccc(C(O)(c3ccc(F)cc3)c3cccnc3)cc2c(Cl)c1-c1ccccc1.
What is the InChIKey of (4-chloro-2-ethyl-3-phenylquinolin-6-yl)-(4-fluorophenyl)-pyridin-3-ylmethanol?
The InChIKey is JDUROWPKSVCBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClFN2O/c1-2-25-27(19-7-4-3-5-8-19)28(30)24-17-21(12-15-26(24)33-25)29(34,22-9-6-16-32-18-22)20-10-13-23(31)14-11-20/h3-18,34H,2H2,1H3.
What are the key properties of (4-chloro-2-ethyl-3-phenylquinolin-6-yl)-(4-fluorophenyl)-pyridin-3-ylmethanol?
(4-chloro-2-ethyl-3-phenylquinolin-6-yl)-(4-fluorophenyl)-pyridin-3-ylmethanol has a molecular weight of 468.96 g/mol, XLogP of 6.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-ethyl-3-phenylquinolin-6-yl)-(4-fluorophenyl)-pyridin-3-ylmethanol is sourced from PubChem (CID 74221684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).