2-[6-[[4-[2,6-dimethyl-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C32H31FN2O5 — CID 123274703

About 2-[6-[[4-[2,6-dimethyl-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[6-[[4-[2,6-dimethyl-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 123274703) has the molecular formula C32H31FN2O5 and a molecular weight of 542.61 g/mol. Its IUPAC name is 2-[6-[[4-[2,6-dimethyl-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-[[4-[2,6-dimethyl-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• PubChem CID: 123274703
• Molecular Formula: C32H31FN2O5
• Molecular Weight: 542.61 g/mol
• Exact Mass: 542.22
• IUPAC Name: 2-[6-[[4-[2,6-dimethyl-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• SMILES: Cc1cc(OCc2cnn(C)c2)cc(C)c1-c1ccc(F)c2c1CCC2Oc1ccc2c(c1)OCC2CC(=O)O
• InChI: InChI=1S/C32H31FN2O5/c1-18-10-23(38-16-20-14-34-35(3)15-20)11-19(2)31(18)25-6-8-27(33)32-26(25)7-9-28(32)40-22-4-5-24-21(12-30(36)37)17-39-29(24)13-22/h4-6,8,10-11,13-15,21,28H,7,9,12,16-17H2,1-3H3,(H,36,37)
• InChIKey: PLTQVVHEBQYAGO-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 82.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.61
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-[2,6-dimethyl-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The IUPAC name of 2-[6-[[4-[2,6-dimethyl-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 123274703) is 2-[6-[[4-[2,6-dimethyl-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

What is the SMILES notation for 2-[6-[[4-[2,6-dimethyl-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The canonical SMILES for 2-[6-[[4-[2,6-dimethyl-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is Cc1cc(OCc2cnn(C)c2)cc(C)c1-c1ccc(F)c2c1CCC2Oc1ccc2c(c1)OCC2CC(=O)O.

What is the InChIKey of 2-[6-[[4-[2,6-dimethyl-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The InChIKey is PLTQVVHEBQYAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN2O5/c1-18-10-23(38-16-20-14-34-35(3)15-20)11-19(2)31(18)25-6-8-27(33)32-26(25)7-9-28(32)40-22-4-5-24-21(12-30(36)37)17-39-29(24)13-22/h4-6,8,10-11,13-15,21,28H,7,9,12,16-17H2,1-3H3,(H,36,37).

What are the key properties of 2-[6-[[4-[2,6-dimethyl-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

2-[6-[[4-[2,6-dimethyl-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 542.61 g/mol, XLogP of 6.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[4-[2,6-dimethyl-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 123274703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).