2-[6-[[3-[4-(cyclohex-3-en-1-ylmethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C32H34O5 — CID 141393768

About 2-[6-[[3-[4-(cyclohex-3-en-1-ylmethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[6-[[3-[4-(cyclohex-3-en-1-ylmethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 141393768) has the molecular formula C32H34O5 and a molecular weight of 498.62 g/mol. Its IUPAC name is 2-[6-[[3-[4-(cyclohex-3-en-1-ylmethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-[[3-[4-(cyclohex-3-en-1-ylmethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• PubChem CID: 141393768
• Molecular Formula: C32H34O5
• Molecular Weight: 498.62 g/mol
• Exact Mass: 498.24
• IUPAC Name: 2-[6-[[3-[4-(cyclohex-3-en-1-ylmethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• SMILES: Cc1cc(OCC2CC=CCC2)cc(C)c1-c1cccc(COc2ccc3c(c2)OCC3CC(=O)O)c1
• InChI: InChI=1S/C32H34O5/c1-21-13-28(36-18-23-7-4-3-5-8-23)14-22(2)32(21)25-10-6-9-24(15-25)19-35-27-11-12-29-26(16-31(33)34)20-37-30(29)17-27/h3-4,6,9-15,17,23,26H,5,7-8,16,18-20H2,1-2H3,(H,33,34)
• InChIKey: WKSNHBWULWGJCJ-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.62
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[3-[4-(cyclohex-3-en-1-ylmethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The IUPAC name of 2-[6-[[3-[4-(cyclohex-3-en-1-ylmethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 141393768) is 2-[6-[[3-[4-(cyclohex-3-en-1-ylmethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

What is the SMILES notation for 2-[6-[[3-[4-(cyclohex-3-en-1-ylmethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The canonical SMILES for 2-[6-[[3-[4-(cyclohex-3-en-1-ylmethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is Cc1cc(OCC2CC=CCC2)cc(C)c1-c1cccc(COc2ccc3c(c2)OCC3CC(=O)O)c1.

What is the InChIKey of 2-[6-[[3-[4-(cyclohex-3-en-1-ylmethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The InChIKey is WKSNHBWULWGJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34O5/c1-21-13-28(36-18-23-7-4-3-5-8-23)14-22(2)32(21)25-10-6-9-24(15-25)19-35-27-11-12-29-26(16-31(33)34)20-37-30(29)17-27/h3-4,6,9-15,17,23,26H,5,7-8,16,18-20H2,1-2H3,(H,33,34).

What are the key properties of 2-[6-[[3-[4-(cyclohex-3-en-1-ylmethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

2-[6-[[3-[4-(cyclohex-3-en-1-ylmethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 498.62 g/mol, XLogP of 7.24, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[3-[4-(cyclohex-3-en-1-ylmethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 141393768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).