2-[6-[[4-[2-(3,6-dihydro-2H-pyran-4-yl)-3-pyridinyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C29H26FNO5 — CID 118864880

About 2-[6-[[4-[2-(3,6-dihydro-2H-pyran-4-yl)-3-pyridinyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[6-[[4-[2-(3,6-dihydro-2H-pyran-4-yl)-3-pyridinyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 118864880) has the molecular formula C29H26FNO5 and a molecular weight of 487.53 g/mol. Its IUPAC name is 2-[6-[[4-[2-(3,6-dihydro-2H-pyran-4-yl)-3-pyridinyl]-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-(3,6-dihydro-2H-pyran-4-yl)-3-pyridinyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• PubChem CID: 118864880
• Molecular Formula: C29H26FNO5
• Molecular Weight: 487.53 g/mol
• Exact Mass: 487.18
• IUPAC Name: 2-[6-[[4-[2-(3,6-dihydro-2H-pyran-4-yl)-3-pyridinyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• SMILES: O=C(O)CC1COc2cc(OC3CCc4c(-c5cccnc5C5=CCOCC5)ccc(F)c43)ccc21
• InChI: InChI=1S/C29H26FNO5/c30-24-7-5-21(23-2-1-11-31-29(23)17-9-12-34-13-10-17)22-6-8-25(28(22)24)36-19-3-4-20-18(14-27(32)33)16-35-26(20)15-19/h1-5,7,9,11,15,18,25H,6,8,10,12-14,16H2,(H,32,33)
• InChIKey: YRNFAPKQPMCPNP-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 77.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.53
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-[2-(3,6-dihydro-2H-pyran-4-yl)-3-pyridinyl]-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-(3,6-dihydro-2H-pyran-4-yl)-3-pyridinyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 118864880) is 2-[6-[[4-[2-(3,6-dihydro-2H-pyran-4-yl)-3-pyridinyl]-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-(3,6-dihydro-2H-pyran-4-yl)-3-pyridinyl]-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-(3,6-dihydro-2H-pyran-4-yl)-3-pyridinyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is O=C(O)CC1COc2cc(OC3CCc4c(-c5cccnc5C5=CCOCC5)ccc(F)c43)ccc21.

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

The InChIKey is YRNFAPKQPMCPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FNO5/c30-24-7-5-21(23-2-1-11-31-29(23)17-9-12-34-13-10-17)22-6-8-25(28(22)24)36-19-3-4-20-18(14-27(32)33)16-35-26(20)15-19/h1-5,7,9,11,15,18,25H,6,8,10,12-14,16H2,(H,32,33).

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

2-[6-[[4-[2-(3,6-dihydro-2H-pyran-4-yl)-3-pyridinyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 487.53 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[4-[2-(3,6-dihydro-2H-pyran-4-yl)-3-pyridinyl]-7-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 118864880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).