[4-chloro-2-methoxy-3-[(4-methylsulfonylphenyl)methyl]quinolin-6-yl]-(4-fluorophenyl)-(3-methylimidazol-4-yl)methanol

C29H25ClFN3O4S — CID 74220879

IUPAC[4-chloro-2-methoxy-3-[(4-methylsulfonylphenyl)methyl]quinolin-6-yl]-(4-fluorophenyl)-(3-methylimidazol-4-yl)methanol
SMILESCOc1nc2ccc(C(O)(c3ccc(F)cc3)c3cncn3C)cc2c(Cl)c1Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C29H25ClFN3O4S/c1-34-17-32-16-26(34)29(35,19-6-9-21(31)10-7-19)20-8-13-25-23(15-20)27(30)24(28(33-25)38-2)14-18-4-11-22(12-5-18)39(3,36)37/h4-13,15-17,35H,14H2,1-3H3
InChIKeyJGBXDXWRYBFJMF-UHFFFAOYSA-N
MW566.05 g/mol
LogP5.05
Rot. Bonds7

About [4-chloro-2-methoxy-3-[(4-methylsulfonylphenyl)methyl]quinolin-6-yl]-(4-fluorophenyl)-(3-methylimidazol-4-yl)methanol

[4-chloro-2-methoxy-3-[(4-methylsulfonylphenyl)methyl]quinolin-6-yl]-(4-fluorophenyl)-(3-methylimidazol-4-yl)methanol (PubChem CID 74220879) has the molecular formula C29H25ClFN3O4S and a molecular weight of 566.05 g/mol. Its IUPAC name is [4-chloro-2-methoxy-3-[(4-methylsulfonylphenyl)methyl]quinolin-6-yl]-(4-fluorophenyl)-(3-methylimidazol-4-yl)methanol.

Molecular Properties

Compound Name[4-chloro-2-methoxy-3-[(4-methylsulfonylphenyl)methyl]quinolin-6-yl]-(4-fluorophenyl)-(3-methylimidazol-4-yl)methanol
PubChem CID74220879
Molecular FormulaC29H25ClFN3O4S
Molecular Weight566.05 g/mol
Exact Mass565.12
IUPAC Name[4-chloro-2-methoxy-3-[(4-methylsulfonylphenyl)methyl]quinolin-6-yl]-(4-fluorophenyl)-(3-methylimidazol-4-yl)methanol
SMILESCOc1nc2ccc(C(O)(c3ccc(F)cc3)c3cncn3C)cc2c(Cl)c1Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C29H25ClFN3O4S/c1-34-17-32-16-26(34)29(35,19-6-9-21(31)10-7-19)20-8-13-25-23(15-20)27(30)24(28(33-25)38-2)14-18-4-11-22(12-5-18)39(3,36)37/h4-13,15-17,35H,14H2,1-3H3
InChIKeyJGBXDXWRYBFJMF-UHFFFAOYSA-N
XLogP5.05
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.05
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-methoxy-3-[(4-methylsulfonylphenyl)methyl]quinolin-6-yl]-(4-fluorophenyl)-(3-methylimidazol-4-yl)methanol?
The IUPAC name of [4-chloro-2-methoxy-3-[(4-methylsulfonylphenyl)methyl]quinolin-6-yl]-(4-fluorophenyl)-(3-methylimidazol-4-yl)methanol (CID 74220879) is [4-chloro-2-methoxy-3-[(4-methylsulfonylphenyl)methyl]quinolin-6-yl]-(4-fluorophenyl)-(3-methylimidazol-4-yl)methanol.
What is the SMILES notation for [4-chloro-2-methoxy-3-[(4-methylsulfonylphenyl)methyl]quinolin-6-yl]-(4-fluorophenyl)-(3-methylimidazol-4-yl)methanol?
The canonical SMILES for [4-chloro-2-methoxy-3-[(4-methylsulfonylphenyl)methyl]quinolin-6-yl]-(4-fluorophenyl)-(3-methylimidazol-4-yl)methanol is COc1nc2ccc(C(O)(c3ccc(F)cc3)c3cncn3C)cc2c(Cl)c1Cc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of [4-chloro-2-methoxy-3-[(4-methylsulfonylphenyl)methyl]quinolin-6-yl]-(4-fluorophenyl)-(3-methylimidazol-4-yl)methanol?
The InChIKey is JGBXDXWRYBFJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClFN3O4S/c1-34-17-32-16-26(34)29(35,19-6-9-21(31)10-7-19)20-8-13-25-23(15-20)27(30)24(28(33-25)38-2)14-18-4-11-22(12-5-18)39(3,36)37/h4-13,15-17,35H,14H2,1-3H3.
What are the key properties of [4-chloro-2-methoxy-3-[(4-methylsulfonylphenyl)methyl]quinolin-6-yl]-(4-fluorophenyl)-(3-methylimidazol-4-yl)methanol?
[4-chloro-2-methoxy-3-[(4-methylsulfonylphenyl)methyl]quinolin-6-yl]-(4-fluorophenyl)-(3-methylimidazol-4-yl)methanol has a molecular weight of 566.05 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-methoxy-3-[(4-methylsulfonylphenyl)methyl]quinolin-6-yl]-(4-fluorophenyl)-(3-methylimidazol-4-yl)methanol is sourced from PubChem (CID 74220879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).