3-[2,2-dimethyl-5-[4-(2-phenyl-1-benzofuran-6-yl)butyl]-1,3-dioxolan-4-yl]propan-1-ol

C26H32O4 — CID 154601559

IUPAC3-[2,2-dimethyl-5-[4-(2-phenyl-1-benzofuran-6-yl)butyl]-1,3-dioxolan-4-yl]propan-1-ol
SMILESCC1(C)OC(CCCO)C(CCCCc2ccc3cc(-c4ccccc4)oc3c2)O1
InChIInChI=1S/C26H32O4/c1-26(2)29-22(23(30-26)13-8-16-27)12-7-6-9-19-14-15-21-18-25(28-24(21)17-19)20-10-4-3-5-11-20/h3-5,10-11,14-15,17-18,22-23,27H,6-9,12-13,16H2,1-2H3
InChIKeyVNEHFAMAURMIPK-UHFFFAOYSA-N
MW408.54 g/mol
LogP6.11
Rot. Bonds9

About 3-[2,2-dimethyl-5-[4-(2-phenyl-1-benzofuran-6-yl)butyl]-1,3-dioxolan-4-yl]propan-1-ol

3-[2,2-dimethyl-5-[4-(2-phenyl-1-benzofuran-6-yl)butyl]-1,3-dioxolan-4-yl]propan-1-ol (PubChem CID 154601559) has the molecular formula C26H32O4 and a molecular weight of 408.54 g/mol. Its IUPAC name is 3-[2,2-dimethyl-5-[4-(2-phenyl-1-benzofuran-6-yl)butyl]-1,3-dioxolan-4-yl]propan-1-ol.

Molecular Properties

Compound Name3-[2,2-dimethyl-5-[4-(2-phenyl-1-benzofuran-6-yl)butyl]-1,3-dioxolan-4-yl]propan-1-ol
PubChem CID154601559
Molecular FormulaC26H32O4
Molecular Weight408.54 g/mol
Exact Mass408.23
IUPAC Name3-[2,2-dimethyl-5-[4-(2-phenyl-1-benzofuran-6-yl)butyl]-1,3-dioxolan-4-yl]propan-1-ol
SMILESCC1(C)OC(CCCO)C(CCCCc2ccc3cc(-c4ccccc4)oc3c2)O1
InChIInChI=1S/C26H32O4/c1-26(2)29-22(23(30-26)13-8-16-27)12-7-6-9-19-14-15-21-18-25(28-24(21)17-19)20-10-4-3-5-11-20/h3-5,10-11,14-15,17-18,22-23,27H,6-9,12-13,16H2,1-2H3
InChIKeyVNEHFAMAURMIPK-UHFFFAOYSA-N
XLogP6.11
TPSA51.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.54
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2,2-dimethyl-5-[4-(2-phenyl-1-benzofuran-6-yl)butyl]-1,3-dioxolan-4-yl]propan-1-ol?
The IUPAC name of 3-[2,2-dimethyl-5-[4-(2-phenyl-1-benzofuran-6-yl)butyl]-1,3-dioxolan-4-yl]propan-1-ol (CID 154601559) is 3-[2,2-dimethyl-5-[4-(2-phenyl-1-benzofuran-6-yl)butyl]-1,3-dioxolan-4-yl]propan-1-ol.
What is the SMILES notation for 3-[2,2-dimethyl-5-[4-(2-phenyl-1-benzofuran-6-yl)butyl]-1,3-dioxolan-4-yl]propan-1-ol?
The canonical SMILES for 3-[2,2-dimethyl-5-[4-(2-phenyl-1-benzofuran-6-yl)butyl]-1,3-dioxolan-4-yl]propan-1-ol is CC1(C)OC(CCCO)C(CCCCc2ccc3cc(-c4ccccc4)oc3c2)O1.
What is the InChIKey of 3-[2,2-dimethyl-5-[4-(2-phenyl-1-benzofuran-6-yl)butyl]-1,3-dioxolan-4-yl]propan-1-ol?
The InChIKey is VNEHFAMAURMIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O4/c1-26(2)29-22(23(30-26)13-8-16-27)12-7-6-9-19-14-15-21-18-25(28-24(21)17-19)20-10-4-3-5-11-20/h3-5,10-11,14-15,17-18,22-23,27H,6-9,12-13,16H2,1-2H3.
What are the key properties of 3-[2,2-dimethyl-5-[4-(2-phenyl-1-benzofuran-6-yl)butyl]-1,3-dioxolan-4-yl]propan-1-ol?
3-[2,2-dimethyl-5-[4-(2-phenyl-1-benzofuran-6-yl)butyl]-1,3-dioxolan-4-yl]propan-1-ol has a molecular weight of 408.54 g/mol, XLogP of 6.11, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-dimethyl-5-[4-(2-phenyl-1-benzofuran-6-yl)butyl]-1,3-dioxolan-4-yl]propan-1-ol is sourced from PubChem (CID 154601559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).