3,3-dimethyl-6-(3-phenoxypropyl)-2-(2-phenylethyl)-2H-1-benzofuran-5-ol

C27H30O3 — CID 15161032

IUPAC3,3-dimethyl-6-(3-phenoxypropyl)-2-(2-phenylethyl)-2H-1-benzofuran-5-ol
SMILESCC1(C)c2cc(O)c(CCCOc3ccccc3)cc2OC1CCc1ccccc1
InChIInChI=1S/C27H30O3/c1-27(2)23-19-24(28)21(12-9-17-29-22-13-7-4-8-14-22)18-25(23)30-26(27)16-15-20-10-5-3-6-11-20/h3-8,10-11,13-14,18-19,26,28H,9,12,15-17H2,1-2H3
InChIKeyKLDYTBQCBXQCSW-UHFFFAOYSA-N
MW402.53 g/mol
LogP6.08
Rot. Bonds8

About 3,3-dimethyl-6-(3-phenoxypropyl)-2-(2-phenylethyl)-2H-1-benzofuran-5-ol

3,3-dimethyl-6-(3-phenoxypropyl)-2-(2-phenylethyl)-2H-1-benzofuran-5-ol (PubChem CID 15161032) has the molecular formula C27H30O3 and a molecular weight of 402.53 g/mol. Its IUPAC name is 3,3-dimethyl-6-(3-phenoxypropyl)-2-(2-phenylethyl)-2H-1-benzofuran-5-ol.

Molecular Properties

Compound Name3,3-dimethyl-6-(3-phenoxypropyl)-2-(2-phenylethyl)-2H-1-benzofuran-5-ol
PubChem CID15161032
Molecular FormulaC27H30O3
Molecular Weight402.53 g/mol
Exact Mass402.22
IUPAC Name3,3-dimethyl-6-(3-phenoxypropyl)-2-(2-phenylethyl)-2H-1-benzofuran-5-ol
SMILESCC1(C)c2cc(O)c(CCCOc3ccccc3)cc2OC1CCc1ccccc1
InChIInChI=1S/C27H30O3/c1-27(2)23-19-24(28)21(12-9-17-29-22-13-7-4-8-14-22)18-25(23)30-26(27)16-15-20-10-5-3-6-11-20/h3-8,10-11,13-14,18-19,26,28H,9,12,15-17H2,1-2H3
InChIKeyKLDYTBQCBXQCSW-UHFFFAOYSA-N
XLogP6.08
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.53
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,3-dimethyl-6-(3-phenoxypropyl)-2-(2-phenylethyl)-2H-1-benzofuran-5-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-6-(3-phenoxypropyl)-2-(2-phenylethyl)-2H-1-benzofuran-5-ol?
The IUPAC name of 3,3-dimethyl-6-(3-phenoxypropyl)-2-(2-phenylethyl)-2H-1-benzofuran-5-ol (CID 15161032) is 3,3-dimethyl-6-(3-phenoxypropyl)-2-(2-phenylethyl)-2H-1-benzofuran-5-ol.
What is the SMILES notation for 3,3-dimethyl-6-(3-phenoxypropyl)-2-(2-phenylethyl)-2H-1-benzofuran-5-ol?
The canonical SMILES for 3,3-dimethyl-6-(3-phenoxypropyl)-2-(2-phenylethyl)-2H-1-benzofuran-5-ol is CC1(C)c2cc(O)c(CCCOc3ccccc3)cc2OC1CCc1ccccc1.
What is the InChIKey of 3,3-dimethyl-6-(3-phenoxypropyl)-2-(2-phenylethyl)-2H-1-benzofuran-5-ol?
The InChIKey is KLDYTBQCBXQCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O3/c1-27(2)23-19-24(28)21(12-9-17-29-22-13-7-4-8-14-22)18-25(23)30-26(27)16-15-20-10-5-3-6-11-20/h3-8,10-11,13-14,18-19,26,28H,9,12,15-17H2,1-2H3.
What are the key properties of 3,3-dimethyl-6-(3-phenoxypropyl)-2-(2-phenylethyl)-2H-1-benzofuran-5-ol?
3,3-dimethyl-6-(3-phenoxypropyl)-2-(2-phenylethyl)-2H-1-benzofuran-5-ol has a molecular weight of 402.53 g/mol, XLogP of 6.08, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-6-(3-phenoxypropyl)-2-(2-phenylethyl)-2H-1-benzofuran-5-ol is sourced from PubChem (CID 15161032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).