[4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(3-chlorophenyl)-pyridin-3-ylmethanol

C29H21Cl2FN2O2 — CID 74221261

IUPAC[4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(3-chlorophenyl)-pyridin-3-ylmethanol
SMILESCOc1nc2ccc(C(O)(c3cccnc3)c3cccc(Cl)c3)cc2c(Cl)c1Cc1ccc(F)cc1
InChIInChI=1S/C29H21Cl2FN2O2/c1-36-28-25(14-18-7-10-23(32)11-8-18)27(31)24-16-20(9-12-26(24)34-28)29(35,21-5-3-13-33-17-21)19-4-2-6-22(30)15-19/h2-13,15-17,35H,14H2,1H3
InChIKeyYXIRACZJKCHFAQ-UHFFFAOYSA-N
MW519.40 g/mol
LogP6.96
Rot. Bonds6

About [4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(3-chlorophenyl)-pyridin-3-ylmethanol

[4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(3-chlorophenyl)-pyridin-3-ylmethanol (PubChem CID 74221261) has the molecular formula C29H21Cl2FN2O2 and a molecular weight of 519.40 g/mol. Its IUPAC name is [4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(3-chlorophenyl)-pyridin-3-ylmethanol.

Molecular Properties

Compound Name[4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(3-chlorophenyl)-pyridin-3-ylmethanol
PubChem CID74221261
Molecular FormulaC29H21Cl2FN2O2
Molecular Weight519.40 g/mol
Exact Mass518.10
IUPAC Name[4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(3-chlorophenyl)-pyridin-3-ylmethanol
SMILESCOc1nc2ccc(C(O)(c3cccnc3)c3cccc(Cl)c3)cc2c(Cl)c1Cc1ccc(F)cc1
InChIInChI=1S/C29H21Cl2FN2O2/c1-36-28-25(14-18-7-10-23(32)11-8-18)27(31)24-16-20(9-12-26(24)34-28)29(35,21-5-3-13-33-17-21)19-4-2-6-22(30)15-19/h2-13,15-17,35H,14H2,1H3
InChIKeyYXIRACZJKCHFAQ-UHFFFAOYSA-N
XLogP6.96
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.40
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(3-chlorophenyl)-pyridin-3-ylmethanol?
The IUPAC name of [4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(3-chlorophenyl)-pyridin-3-ylmethanol (CID 74221261) is [4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(3-chlorophenyl)-pyridin-3-ylmethanol.
What is the SMILES notation for [4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(3-chlorophenyl)-pyridin-3-ylmethanol?
The canonical SMILES for [4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(3-chlorophenyl)-pyridin-3-ylmethanol is COc1nc2ccc(C(O)(c3cccnc3)c3cccc(Cl)c3)cc2c(Cl)c1Cc1ccc(F)cc1.
What is the InChIKey of [4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(3-chlorophenyl)-pyridin-3-ylmethanol?
The InChIKey is YXIRACZJKCHFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21Cl2FN2O2/c1-36-28-25(14-18-7-10-23(32)11-8-18)27(31)24-16-20(9-12-26(24)34-28)29(35,21-5-3-13-33-17-21)19-4-2-6-22(30)15-19/h2-13,15-17,35H,14H2,1H3.
What are the key properties of [4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(3-chlorophenyl)-pyridin-3-ylmethanol?
[4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(3-chlorophenyl)-pyridin-3-ylmethanol has a molecular weight of 519.40 g/mol, XLogP of 6.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(3-chlorophenyl)-pyridin-3-ylmethanol is sourced from PubChem (CID 74221261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).