2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(oxetan-3-ylmethoxymethyl)-3-pyridinyl]acetic acid

C36H36FNO6 — CID 126615449

About 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(oxetan-3-ylmethoxymethyl)-3-pyridinyl]acetic acid

2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(oxetan-3-ylmethoxymethyl)-3-pyridinyl]acetic acid (PubChem CID 126615449) has the molecular formula C36H36FNO6 and a molecular weight of 597.68 g/mol. Its IUPAC name is 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(oxetan-3-ylmethoxymethyl)-3-pyridinyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(oxetan-3-ylmethoxymethyl)-3-pyridinyl]acetic acid
• PubChem CID: 126615449
• Molecular Formula: C36H36FNO6
• Molecular Weight: 597.68 g/mol
• Exact Mass: 597.25
• IUPAC Name: 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(oxetan-3-ylmethoxymethyl)-3-pyridinyl]acetic acid
• SMILES: Cc1nc(COCC2COC2)c(-c2ccc(OCCc3ccc(F)cc3)cc2)c(-c2ccc3c(c2)CCCO3)c1CC(=O)O
• InChI: InChI=1S/C36H36FNO6/c1-23-31(18-34(39)40)35(28-8-13-33-27(17-28)3-2-15-44-33)36(32(38-23)22-42-21-25-19-41-20-25)26-6-11-30(12-7-26)43-16-14-24-4-9-29(37)10-5-24/h4-13,17,25H,2-3,14-16,18-22H2,1H3,(H,39,40)
• InChIKey: GYZAGLDPPORYOR-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 87.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.68
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(oxetan-3-ylmethoxymethyl)-3-pyridinyl]acetic acid?

The IUPAC name of 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(oxetan-3-ylmethoxymethyl)-3-pyridinyl]acetic acid (CID 126615449) is 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(oxetan-3-ylmethoxymethyl)-3-pyridinyl]acetic acid.

What is the SMILES notation for 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(oxetan-3-ylmethoxymethyl)-3-pyridinyl]acetic acid?

The canonical SMILES for 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(oxetan-3-ylmethoxymethyl)-3-pyridinyl]acetic acid is Cc1nc(COCC2COC2)c(-c2ccc(OCCc3ccc(F)cc3)cc2)c(-c2ccc3c(c2)CCCO3)c1CC(=O)O.

What is the InChIKey of 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(oxetan-3-ylmethoxymethyl)-3-pyridinyl]acetic acid?

The InChIKey is GYZAGLDPPORYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36FNO6/c1-23-31(18-34(39)40)35(28-8-13-33-27(17-28)3-2-15-44-33)36(32(38-23)22-42-21-25-19-41-20-25)26-6-11-30(12-7-26)43-16-14-24-4-9-29(37)10-5-24/h4-13,17,25H,2-3,14-16,18-22H2,1H3,(H,39,40).

What are the key properties of 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(oxetan-3-ylmethoxymethyl)-3-pyridinyl]acetic acid?

2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(oxetan-3-ylmethoxymethyl)-3-pyridinyl]acetic acid has a molecular weight of 597.68 g/mol, XLogP of 6.60, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-(oxetan-3-ylmethoxymethyl)-3-pyridinyl]acetic acid is sourced from PubChem (CID 126615449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).