2-[6-[[3-[4-(3-fluoropropoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]spiro[3H-1-benzofuran-2,1'-cyclopropane]-3-yl]acetic acid

C31H33FO5 — CID 58082982

About 2-[6-[[3-[4-(3-fluoropropoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]spiro[3H-1-benzofuran-2,1'-cyclopropane]-3-yl]acetic acid

2-[6-[[3-[4-(3-fluoropropoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]spiro[3H-1-benzofuran-2,1'-cyclopropane]-3-yl]acetic acid (PubChem CID 58082982) has the molecular formula C31H33FO5 and a molecular weight of 504.60 g/mol. Its IUPAC name is 2-[6-[[3-[4-(3-fluoropropoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]spiro[3H-1-benzofuran-2,1'-cyclopropane]-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-[[3-[4-(3-fluoropropoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]spiro[3H-1-benzofuran-2,1'-cyclopropane]-3-yl]acetic acid
• PubChem CID: 58082982
• Molecular Formula: C31H33FO5
• Molecular Weight: 504.60 g/mol
• Exact Mass: 504.23
• IUPAC Name: 2-[6-[[3-[4-(3-fluoropropoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]spiro[3H-1-benzofuran-2,1'-cyclopropane]-3-yl]acetic acid
• SMILES: Cc1cc(OCCCF)cc(C)c1-c1cccc(COc2ccc3c(c2)OC2(CC2)C3CC(=O)O)c1C
• InChI: InChI=1S/C31H33FO5/c1-19-14-24(35-13-5-12-32)15-20(2)30(19)25-7-4-6-22(21(25)3)18-36-23-8-9-26-27(17-29(33)34)31(10-11-31)37-28(26)16-23/h4,6-9,14-16,27H,5,10-13,17-18H2,1-3H3,(H,33,34)
• InChIKey: QNXWABZIMDFZHV-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.60
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[3-[4-(3-fluoropropoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]spiro[3H-1-benzofuran-2,1'-cyclopropane]-3-yl]acetic acid?

The IUPAC name of 2-[6-[[3-[4-(3-fluoropropoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]spiro[3H-1-benzofuran-2,1'-cyclopropane]-3-yl]acetic acid (CID 58082982) is 2-[6-[[3-[4-(3-fluoropropoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]spiro[3H-1-benzofuran-2,1'-cyclopropane]-3-yl]acetic acid.

What is the SMILES notation for 2-[6-[[3-[4-(3-fluoropropoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]spiro[3H-1-benzofuran-2,1'-cyclopropane]-3-yl]acetic acid?

The canonical SMILES for 2-[6-[[3-[4-(3-fluoropropoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]spiro[3H-1-benzofuran-2,1'-cyclopropane]-3-yl]acetic acid is Cc1cc(OCCCF)cc(C)c1-c1cccc(COc2ccc3c(c2)OC2(CC2)C3CC(=O)O)c1C.

What is the InChIKey of 2-[6-[[3-[4-(3-fluoropropoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]spiro[3H-1-benzofuran-2,1'-cyclopropane]-3-yl]acetic acid?

The InChIKey is QNXWABZIMDFZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FO5/c1-19-14-24(35-13-5-12-32)15-20(2)30(19)25-7-4-6-22(21(25)3)18-36-23-8-9-26-27(17-29(33)34)31(10-11-31)37-28(26)16-23/h4,6-9,14-16,27H,5,10-13,17-18H2,1-3H3,(H,33,34).

What are the key properties of 2-[6-[[3-[4-(3-fluoropropoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]spiro[3H-1-benzofuran-2,1'-cyclopropane]-3-yl]acetic acid?

2-[6-[[3-[4-(3-fluoropropoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]spiro[3H-1-benzofuran-2,1'-cyclopropane]-3-yl]acetic acid has a molecular weight of 504.60 g/mol, XLogP of 7.08, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[3-[4-(3-fluoropropoxy)-2,6-dimethylphenyl]-2-methylphenyl]methoxy]spiro[3H-1-benzofuran-2,1'-cyclopropane]-3-yl]acetic acid is sourced from PubChem (CID 58082982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).