2-[(3S)-6-[2-[3-[2,6-dimethyl-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]phenyl]ethoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C32H37NO7S — CID 150977720

About 2-[(3S)-6-[2-[3-[2,6-dimethyl-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]phenyl]ethoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[(3S)-6-[2-[3-[2,6-dimethyl-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]phenyl]ethoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 150977720) has the molecular formula C32H37NO7S and a molecular weight of 579.72 g/mol. Its IUPAC name is 2-[(3S)-6-[2-[3-[2,6-dimethyl-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]phenyl]ethoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S)-6-[2-[3-[2,6-dimethyl-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]phenyl]ethoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• PubChem CID: 150977720
• Molecular Formula: C32H37NO7S
• Molecular Weight: 579.72 g/mol
• Exact Mass: 579.23
• IUPAC Name: 2-[(3S)-6-[2-[3-[2,6-dimethyl-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]phenyl]ethoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• SMILES: Cc1cc(OC2CCN(S(C)(=O)=O)CC2)cc(C)c1-c1cccc(CCOc2ccc3c(c2)OC[C@H]3CC(=O)O)c1
• InChI: InChI=1S/C32H37NO7S/c1-21-15-28(40-26-9-12-33(13-10-26)41(3,36)37)16-22(2)32(21)24-6-4-5-23(17-24)11-14-38-27-7-8-29-25(18-31(34)35)20-39-30(29)19-27/h4-8,15-17,19,25-26H,9-14,18,20H2,1-3H3,(H,34,35)/t25-/m1/s1
• InChIKey: LPLGPYLTYCNALC-RUZDIDTESA-N
• XLogP: 5.35
• TPSA: 102.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.72
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-[2-[3-[2,6-dimethyl-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]phenyl]ethoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The IUPAC name of 2-[(3S)-6-[2-[3-[2,6-dimethyl-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]phenyl]ethoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 150977720) is 2-[(3S)-6-[2-[3-[2,6-dimethyl-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]phenyl]ethoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

What is the SMILES notation for 2-[(3S)-6-[2-[3-[2,6-dimethyl-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]phenyl]ethoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The canonical SMILES for 2-[(3S)-6-[2-[3-[2,6-dimethyl-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]phenyl]ethoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is Cc1cc(OC2CCN(S(C)(=O)=O)CC2)cc(C)c1-c1cccc(CCOc2ccc3c(c2)OC[C@H]3CC(=O)O)c1.

What is the InChIKey of 2-[(3S)-6-[2-[3-[2,6-dimethyl-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]phenyl]ethoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The InChIKey is LPLGPYLTYCNALC-RUZDIDTESA-N. The full InChI is InChI=1S/C32H37NO7S/c1-21-15-28(40-26-9-12-33(13-10-26)41(3,36)37)16-22(2)32(21)24-6-4-5-23(17-24)11-14-38-27-7-8-29-25(18-31(34)35)20-39-30(29)19-27/h4-8,15-17,19,25-26H,9-14,18,20H2,1-3H3,(H,34,35)/t25-/m1/s1.

What are the key properties of 2-[(3S)-6-[2-[3-[2,6-dimethyl-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]phenyl]ethoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

2-[(3S)-6-[2-[3-[2,6-dimethyl-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]phenyl]ethoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 579.72 g/mol, XLogP of 5.35, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-6-[2-[3-[2,6-dimethyl-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]phenyl]ethoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 150977720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).