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

C36H35F2NO5 — CID 126601933

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

(2S)-2-[4-(8-fluoro-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 126601933) has the molecular formula C36H35F2NO5 and a molecular weight of 599.67 g/mol. Its IUPAC name is (2S)-2-[4-(8-fluoro-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: (2S)-2-[4-(8-fluoro-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: 126601933
• Molecular Formula: C36H35F2NO5
• Molecular Weight: 599.67 g/mol
• Exact Mass: 599.25
• IUPAC Name: (2S)-2-[4-(8-fluoro-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@H](OC(C)(C)C)C(=O)O)c(-c2cc(F)c3c(c2)C=CCO3)c1-c1ccc(OCCc2ccc(F)cc2)cc1
• InChI: InChI=1S/C36H35F2NO5/c1-21-30(24-10-14-28(15-11-24)42-18-16-23-8-12-27(37)13-9-23)32(26-19-25-7-6-17-43-33(25)29(38)20-26)31(22(2)39-21)34(35(40)41)44-36(3,4)5/h6-15,19-20,34H,16-18H2,1-5H3,(H,40,41)/t34-/m0/s1
• InChIKey: ABCLDESLVNQWTD-UMSFTDKQSA-N
• XLogP: 8.28
• TPSA: 77.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.67
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(8-fluoro-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 (2S)-2-[4-(8-fluoro-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 126601933) is (2S)-2-[4-(8-fluoro-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 (2S)-2-[4-(8-fluoro-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 (2S)-2-[4-(8-fluoro-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@H](OC(C)(C)C)C(=O)O)c(-c2cc(F)c3c(c2)C=CCO3)c1-c1ccc(OCCc2ccc(F)cc2)cc1.

What is the InChIKey of (2S)-2-[4-(8-fluoro-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 ABCLDESLVNQWTD-UMSFTDKQSA-N. The full InChI is InChI=1S/C36H35F2NO5/c1-21-30(24-10-14-28(15-11-24)42-18-16-23-8-12-27(37)13-9-23)32(26-19-25-7-6-17-43-33(25)29(38)20-26)31(22(2)39-21)34(35(40)41)44-36(3,4)5/h6-15,19-20,34H,16-18H2,1-5H3,(H,40,41)/t34-/m0/s1.

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

(2S)-2-[4-(8-fluoro-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 599.67 g/mol, XLogP of 8.28, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-(8-fluoro-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 126601933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).