2-[6-[[9-(3-methylsulfanylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C29H30O6S — CID 144692386

About 2-[6-[[9-(3-methylsulfanylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[6-[[9-(3-methylsulfanylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 144692386) has the molecular formula C29H30O6S and a molecular weight of 506.62 g/mol. Its IUPAC name is 2-[6-[[9-(3-methylsulfanylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-[[9-(3-methylsulfanylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• PubChem CID: 144692386
• Molecular Formula: C29H30O6S
• Molecular Weight: 506.62 g/mol
• Exact Mass: 506.18
• IUPAC Name: 2-[6-[[9-(3-methylsulfanylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• SMILES: CSCCCOc1ccc2c(c1)CCOc1ccc(COc3ccc4c(c3)OCC4CC(=O)O)cc1-2
• InChI: InChI=1S/C29H30O6S/c1-36-12-2-10-32-22-4-6-24-20(14-22)9-11-33-27-8-3-19(13-26(24)27)17-34-23-5-7-25-21(15-29(30)31)18-35-28(25)16-23/h3-8,13-14,16,21H,2,9-12,15,17-18H2,1H3,(H,30,31)
• InChIKey: PWRCFHOTWYPKRQ-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.62
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[9-(3-methylsulfanylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The IUPAC name of 2-[6-[[9-(3-methylsulfanylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 144692386) is 2-[6-[[9-(3-methylsulfanylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

What is the SMILES notation for 2-[6-[[9-(3-methylsulfanylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The canonical SMILES for 2-[6-[[9-(3-methylsulfanylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is CSCCCOc1ccc2c(c1)CCOc1ccc(COc3ccc4c(c3)OCC4CC(=O)O)cc1-2.

What is the InChIKey of 2-[6-[[9-(3-methylsulfanylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The InChIKey is PWRCFHOTWYPKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30O6S/c1-36-12-2-10-32-22-4-6-24-20(14-22)9-11-33-27-8-3-19(13-26(24)27)17-34-23-5-7-25-21(15-29(30)31)18-35-28(25)16-23/h3-8,13-14,16,21H,2,9-12,15,17-18H2,1H3,(H,30,31).

What are the key properties of 2-[6-[[9-(3-methylsulfanylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

2-[6-[[9-(3-methylsulfanylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 506.62 g/mol, XLogP of 5.95, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[9-(3-methylsulfanylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 144692386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).