2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C37H39F2NO5 — CID 126601895

About 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 126601895) has the molecular formula C37H39F2NO5 and a molecular weight of 615.72 g/mol. Its IUPAC name is 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 126601895
• Molecular Formula: C37H39F2NO5
• Molecular Weight: 615.72 g/mol
• Exact Mass: 615.28
• IUPAC Name: 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1nc(C)c(C(OC(C)(C)C)C(=O)O)c(-c2cc(F)c3c(c2C)CCCO3)c1-c1ccc(OCCc2ccc(F)cc2)cc1
• InChI: InChI=1S/C37H39F2NO5/c1-21-28-8-7-18-44-34(28)30(39)20-29(21)33-31(22(2)40-23(3)32(33)35(36(41)42)45-37(4,5)6)25-11-15-27(16-12-25)43-19-17-24-9-13-26(38)14-10-24/h9-16,20,35H,7-8,17-19H2,1-6H3,(H,41,42)
• InChIKey: OUXLDPTYDRAQCV-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 77.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.72
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 126601895) is 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc(C)c(C(OC(C)(C)C)C(=O)O)c(-c2cc(F)c3c(c2C)CCCO3)c1-c1ccc(OCCc2ccc(F)cc2)cc1.

What is the InChIKey of 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is OUXLDPTYDRAQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39F2NO5/c1-21-28-8-7-18-44-34(28)30(39)20-29(21)33-31(22(2)40-23(3)32(33)35(36(41)42)45-37(4,5)6)25-11-15-27(16-12-25)43-19-17-24-9-13-26(38)14-10-24/h9-16,20,35H,7-8,17-19H2,1-6H3,(H,41,42).

What are the key properties of 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 615.72 g/mol, XLogP of 8.51, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 126601895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).