2-ethylsulfonyl-2-[4-[4-[(4-fluorophenyl)methoxy]phenyl]-3-(6-methyl-3-pyridinyl)phenyl]acetic acid

C29H26FNO5S — CID 25226248

IUPAC2-ethylsulfonyl-2-[4-[4-[(4-fluorophenyl)methoxy]phenyl]-3-(6-methyl-3-pyridinyl)phenyl]acetic acid
SMILESCCS(=O)(=O)C(C(=O)O)c1ccc(-c2ccc(OCc3ccc(F)cc3)cc2)c(-c2ccc(C)nc2)c1
InChIInChI=1S/C29H26FNO5S/c1-3-37(34,35)28(29(32)33)22-10-15-26(27(16-22)23-7-4-19(2)31-17-23)21-8-13-25(14-9-21)36-18-20-5-11-24(30)12-6-20/h4-17,28H,3,18H2,1-2H3,(H,32,33)
InChIKeyIUBVCNXUFFYZBJ-UHFFFAOYSA-N
MW519.59 g/mol
LogP6.00
Rot. Bonds9

About 2-ethylsulfonyl-2-[4-[4-[(4-fluorophenyl)methoxy]phenyl]-3-(6-methyl-3-pyridinyl)phenyl]acetic acid

2-ethylsulfonyl-2-[4-[4-[(4-fluorophenyl)methoxy]phenyl]-3-(6-methyl-3-pyridinyl)phenyl]acetic acid (PubChem CID 25226248) has the molecular formula C29H26FNO5S and a molecular weight of 519.59 g/mol. Its IUPAC name is 2-ethylsulfonyl-2-[4-[4-[(4-fluorophenyl)methoxy]phenyl]-3-(6-methyl-3-pyridinyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-ethylsulfonyl-2-[4-[4-[(4-fluorophenyl)methoxy]phenyl]-3-(6-methyl-3-pyridinyl)phenyl]acetic acid
PubChem CID25226248
Molecular FormulaC29H26FNO5S
Molecular Weight519.59 g/mol
Exact Mass519.15
IUPAC Name2-ethylsulfonyl-2-[4-[4-[(4-fluorophenyl)methoxy]phenyl]-3-(6-methyl-3-pyridinyl)phenyl]acetic acid
SMILESCCS(=O)(=O)C(C(=O)O)c1ccc(-c2ccc(OCc3ccc(F)cc3)cc2)c(-c2ccc(C)nc2)c1
InChIInChI=1S/C29H26FNO5S/c1-3-37(34,35)28(29(32)33)22-10-15-26(27(16-22)23-7-4-19(2)31-17-23)21-8-13-25(14-9-21)36-18-20-5-11-24(30)12-6-20/h4-17,28H,3,18H2,1-2H3,(H,32,33)
InChIKeyIUBVCNXUFFYZBJ-UHFFFAOYSA-N
XLogP6.00
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.59
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-2-[4-[4-[(4-fluorophenyl)methoxy]phenyl]-3-(6-methyl-3-pyridinyl)phenyl]acetic acid?
The IUPAC name of 2-ethylsulfonyl-2-[4-[4-[(4-fluorophenyl)methoxy]phenyl]-3-(6-methyl-3-pyridinyl)phenyl]acetic acid (CID 25226248) is 2-ethylsulfonyl-2-[4-[4-[(4-fluorophenyl)methoxy]phenyl]-3-(6-methyl-3-pyridinyl)phenyl]acetic acid.
What is the SMILES notation for 2-ethylsulfonyl-2-[4-[4-[(4-fluorophenyl)methoxy]phenyl]-3-(6-methyl-3-pyridinyl)phenyl]acetic acid?
The canonical SMILES for 2-ethylsulfonyl-2-[4-[4-[(4-fluorophenyl)methoxy]phenyl]-3-(6-methyl-3-pyridinyl)phenyl]acetic acid is CCS(=O)(=O)C(C(=O)O)c1ccc(-c2ccc(OCc3ccc(F)cc3)cc2)c(-c2ccc(C)nc2)c1.
What is the InChIKey of 2-ethylsulfonyl-2-[4-[4-[(4-fluorophenyl)methoxy]phenyl]-3-(6-methyl-3-pyridinyl)phenyl]acetic acid?
The InChIKey is IUBVCNXUFFYZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FNO5S/c1-3-37(34,35)28(29(32)33)22-10-15-26(27(16-22)23-7-4-19(2)31-17-23)21-8-13-25(14-9-21)36-18-20-5-11-24(30)12-6-20/h4-17,28H,3,18H2,1-2H3,(H,32,33).
What are the key properties of 2-ethylsulfonyl-2-[4-[4-[(4-fluorophenyl)methoxy]phenyl]-3-(6-methyl-3-pyridinyl)phenyl]acetic acid?
2-ethylsulfonyl-2-[4-[4-[(4-fluorophenyl)methoxy]phenyl]-3-(6-methyl-3-pyridinyl)phenyl]acetic acid has a molecular weight of 519.59 g/mol, XLogP of 6.00, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyl-2-[4-[4-[(4-fluorophenyl)methoxy]phenyl]-3-(6-methyl-3-pyridinyl)phenyl]acetic acid is sourced from PubChem (CID 25226248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).