2-[2-(2-fluorophenyl)-6-(4-methoxyphenyl)-4-(2-pyridin-2-ylethylcarbamoyl)phenoxy]acetic acid

C29H25FN2O5 — CID 22237636

IUPAC2-[2-(2-fluorophenyl)-6-(4-methoxyphenyl)-4-(2-pyridin-2-ylethylcarbamoyl)phenoxy]acetic acid
SMILESCOc1ccc(-c2cc(C(=O)NCCc3ccccn3)cc(-c3ccccc3F)c2OCC(=O)O)cc1
InChIInChI=1S/C29H25FN2O5/c1-36-22-11-9-19(10-12-22)24-16-20(29(35)32-15-13-21-6-4-5-14-31-21)17-25(28(24)37-18-27(33)34)23-7-2-3-8-26(23)30/h2-12,14,16-17H,13,15,18H2,1H3,(H,32,35)(H,33,34)
InChIKeyWZYIHVSXJGHVJJ-UHFFFAOYSA-N
MW500.53 g/mol
LogP5.00
Rot. Bonds10

About 2-[2-(2-fluorophenyl)-6-(4-methoxyphenyl)-4-(2-pyridin-2-ylethylcarbamoyl)phenoxy]acetic acid

2-[2-(2-fluorophenyl)-6-(4-methoxyphenyl)-4-(2-pyridin-2-ylethylcarbamoyl)phenoxy]acetic acid (PubChem CID 22237636) has the molecular formula C29H25FN2O5 and a molecular weight of 500.53 g/mol. Its IUPAC name is 2-[2-(2-fluorophenyl)-6-(4-methoxyphenyl)-4-(2-pyridin-2-ylethylcarbamoyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(2-fluorophenyl)-6-(4-methoxyphenyl)-4-(2-pyridin-2-ylethylcarbamoyl)phenoxy]acetic acid
PubChem CID22237636
Molecular FormulaC29H25FN2O5
Molecular Weight500.53 g/mol
Exact Mass500.17
IUPAC Name2-[2-(2-fluorophenyl)-6-(4-methoxyphenyl)-4-(2-pyridin-2-ylethylcarbamoyl)phenoxy]acetic acid
SMILESCOc1ccc(-c2cc(C(=O)NCCc3ccccn3)cc(-c3ccccc3F)c2OCC(=O)O)cc1
InChIInChI=1S/C29H25FN2O5/c1-36-22-11-9-19(10-12-22)24-16-20(29(35)32-15-13-21-6-4-5-14-31-21)17-25(28(24)37-18-27(33)34)23-7-2-3-8-26(23)30/h2-12,14,16-17H,13,15,18H2,1H3,(H,32,35)(H,33,34)
InChIKeyWZYIHVSXJGHVJJ-UHFFFAOYSA-N
XLogP5.00
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.53
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-fluorophenyl)-6-(4-methoxyphenyl)-4-(2-pyridin-2-ylethylcarbamoyl)phenoxy]acetic acid?
The IUPAC name of 2-[2-(2-fluorophenyl)-6-(4-methoxyphenyl)-4-(2-pyridin-2-ylethylcarbamoyl)phenoxy]acetic acid (CID 22237636) is 2-[2-(2-fluorophenyl)-6-(4-methoxyphenyl)-4-(2-pyridin-2-ylethylcarbamoyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-(2-fluorophenyl)-6-(4-methoxyphenyl)-4-(2-pyridin-2-ylethylcarbamoyl)phenoxy]acetic acid?
The canonical SMILES for 2-[2-(2-fluorophenyl)-6-(4-methoxyphenyl)-4-(2-pyridin-2-ylethylcarbamoyl)phenoxy]acetic acid is COc1ccc(-c2cc(C(=O)NCCc3ccccn3)cc(-c3ccccc3F)c2OCC(=O)O)cc1.
What is the InChIKey of 2-[2-(2-fluorophenyl)-6-(4-methoxyphenyl)-4-(2-pyridin-2-ylethylcarbamoyl)phenoxy]acetic acid?
The InChIKey is WZYIHVSXJGHVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN2O5/c1-36-22-11-9-19(10-12-22)24-16-20(29(35)32-15-13-21-6-4-5-14-31-21)17-25(28(24)37-18-27(33)34)23-7-2-3-8-26(23)30/h2-12,14,16-17H,13,15,18H2,1H3,(H,32,35)(H,33,34).
What are the key properties of 2-[2-(2-fluorophenyl)-6-(4-methoxyphenyl)-4-(2-pyridin-2-ylethylcarbamoyl)phenoxy]acetic acid?
2-[2-(2-fluorophenyl)-6-(4-methoxyphenyl)-4-(2-pyridin-2-ylethylcarbamoyl)phenoxy]acetic acid has a molecular weight of 500.53 g/mol, XLogP of 5.00, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-fluorophenyl)-6-(4-methoxyphenyl)-4-(2-pyridin-2-ylethylcarbamoyl)phenoxy]acetic acid is sourced from PubChem (CID 22237636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).