7-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5-methylfuro[3,2-c]pyridin-4-one

C32H29F2NO7S — CID 168889984

IUPAC7-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5-methylfuro[3,2-c]pyridin-4-one
SMILESCc1cc(-c2cc3c(=O)n(C)cc(-c4cc(CS(C)(=O)=O)ccc4Oc4ccc(F)cc4F)c3o2)cc(C)c1OCCO
InChIInChI=1S/C32H29F2NO7S/c1-18-11-21(12-19(2)30(18)40-10-9-36)29-15-24-31(42-29)25(16-35(3)32(24)37)23-13-20(17-43(4,38)39)5-7-27(23)41-28-8-6-22(33)14-26(28)34/h5-8,11-16,36H,9-10,17H2,1-4H3
InChIKeyRPFHLURRGQNFAI-UHFFFAOYSA-N
MW609.65 g/mol
LogP6.07
Rot. Bonds9

About 7-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5-methylfuro[3,2-c]pyridin-4-one

7-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5-methylfuro[3,2-c]pyridin-4-one (PubChem CID 168889984) has the molecular formula C32H29F2NO7S and a molecular weight of 609.65 g/mol. Its IUPAC name is 7-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5-methylfuro[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name7-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5-methylfuro[3,2-c]pyridin-4-one
PubChem CID168889984
Molecular FormulaC32H29F2NO7S
Molecular Weight609.65 g/mol
Exact Mass609.16
IUPAC Name7-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5-methylfuro[3,2-c]pyridin-4-one
SMILESCc1cc(-c2cc3c(=O)n(C)cc(-c4cc(CS(C)(=O)=O)ccc4Oc4ccc(F)cc4F)c3o2)cc(C)c1OCCO
InChIInChI=1S/C32H29F2NO7S/c1-18-11-21(12-19(2)30(18)40-10-9-36)29-15-24-31(42-29)25(16-35(3)32(24)37)23-13-20(17-43(4,38)39)5-7-27(23)41-28-8-6-22(33)14-26(28)34/h5-8,11-16,36H,9-10,17H2,1-4H3
InChIKeyRPFHLURRGQNFAI-UHFFFAOYSA-N
XLogP6.07
TPSA107.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.65
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5-methylfuro[3,2-c]pyridin-4-one?
The IUPAC name of 7-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5-methylfuro[3,2-c]pyridin-4-one (CID 168889984) is 7-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5-methylfuro[3,2-c]pyridin-4-one.
What is the SMILES notation for 7-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5-methylfuro[3,2-c]pyridin-4-one?
The canonical SMILES for 7-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5-methylfuro[3,2-c]pyridin-4-one is Cc1cc(-c2cc3c(=O)n(C)cc(-c4cc(CS(C)(=O)=O)ccc4Oc4ccc(F)cc4F)c3o2)cc(C)c1OCCO.
What is the InChIKey of 7-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5-methylfuro[3,2-c]pyridin-4-one?
The InChIKey is RPFHLURRGQNFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F2NO7S/c1-18-11-21(12-19(2)30(18)40-10-9-36)29-15-24-31(42-29)25(16-35(3)32(24)37)23-13-20(17-43(4,38)39)5-7-27(23)41-28-8-6-22(33)14-26(28)34/h5-8,11-16,36H,9-10,17H2,1-4H3.
What are the key properties of 7-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5-methylfuro[3,2-c]pyridin-4-one?
7-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5-methylfuro[3,2-c]pyridin-4-one has a molecular weight of 609.65 g/mol, XLogP of 6.07, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(2,4-difluorophenoxy)-5-(methylsulfonylmethyl)phenyl]-2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-5-methylfuro[3,2-c]pyridin-4-one is sourced from PubChem (CID 168889984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).