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

C40H46FNO7 — CID 135285886

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

2-[4-(3,4-dihydro-2H-chromen-6-yl)-6-(2-ethoxyethoxymethyl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 135285886) has the molecular formula C40H46FNO7 and a molecular weight of 671.81 g/mol. Its IUPAC name is 2-[4-(3,4-dihydro-2H-chromen-6-yl)-6-(2-ethoxyethoxymethyl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(3,4-dihydro-2H-chromen-6-yl)-6-(2-ethoxyethoxymethyl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 135285886
• Molecular Formula: C40H46FNO7
• Molecular Weight: 671.81 g/mol
• Exact Mass: 671.33
• IUPAC Name: 2-[4-(3,4-dihydro-2H-chromen-6-yl)-6-(2-ethoxyethoxymethyl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: CCOCCOCc1nc(C)c(C(OC(C)(C)C)C(=O)O)c(-c2ccc3c(c2)CCCO3)c1-c1ccc(OCCc2ccc(F)cc2)cc1
• InChI: InChI=1S/C40H46FNO7/c1-6-45-22-23-46-25-33-36(28-11-16-32(17-12-28)47-21-19-27-9-14-31(41)15-10-27)37(30-13-18-34-29(24-30)8-7-20-48-34)35(26(2)42-33)38(39(43)44)49-40(3,4)5/h9-18,24,38H,6-8,19-23,25H2,1-5H3,(H,43,44)
• InChIKey: CCTAHJHBWYTVNF-UHFFFAOYSA-N
• XLogP: 8.30
• TPSA: 96.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.81
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[4-(3,4-dihydro-2H-chromen-6-yl)-6-(2-ethoxyethoxymethyl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 135285886) is 2-[4-(3,4-dihydro-2H-chromen-6-yl)-6-(2-ethoxyethoxymethyl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

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

The canonical SMILES for 2-[4-(3,4-dihydro-2H-chromen-6-yl)-6-(2-ethoxyethoxymethyl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CCOCCOCc1nc(C)c(C(OC(C)(C)C)C(=O)O)c(-c2ccc3c(c2)CCCO3)c1-c1ccc(OCCc2ccc(F)cc2)cc1.

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

The InChIKey is CCTAHJHBWYTVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46FNO7/c1-6-45-22-23-46-25-33-36(28-11-16-32(17-12-28)47-21-19-27-9-14-31(41)15-10-27)37(30-13-18-34-29(24-30)8-7-20-48-34)35(26(2)42-33)38(39(43)44)49-40(3,4)5/h9-18,24,38H,6-8,19-23,25H2,1-5H3,(H,43,44).

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

2-[4-(3,4-dihydro-2H-chromen-6-yl)-6-(2-ethoxyethoxymethyl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 671.81 g/mol, XLogP of 8.30, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3,4-dihydro-2H-chromen-6-yl)-6-(2-ethoxyethoxymethyl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 135285886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).