2-[2-(4-chlorophenyl)ethyl]-3,3-dimethyl-6-(3-phenoxypropyl)-2H-1-benzofuran-5-ol

C27H29ClO3 — CID 15161034

IUPAC2-[2-(4-chlorophenyl)ethyl]-3,3-dimethyl-6-(3-phenoxypropyl)-2H-1-benzofuran-5-ol
SMILESCC1(C)c2cc(O)c(CCCOc3ccccc3)cc2OC1CCc1ccc(Cl)cc1
InChIInChI=1S/C27H29ClO3/c1-27(2)23-18-24(29)20(7-6-16-30-22-8-4-3-5-9-22)17-25(23)31-26(27)15-12-19-10-13-21(28)14-11-19/h3-5,8-11,13-14,17-18,26,29H,6-7,12,15-16H2,1-2H3
InChIKeyCSYFESCVYXXHFC-UHFFFAOYSA-N
MW436.98 g/mol
LogP6.73
Rot. Bonds8

About 2-[2-(4-chlorophenyl)ethyl]-3,3-dimethyl-6-(3-phenoxypropyl)-2H-1-benzofuran-5-ol

2-[2-(4-chlorophenyl)ethyl]-3,3-dimethyl-6-(3-phenoxypropyl)-2H-1-benzofuran-5-ol (PubChem CID 15161034) has the molecular formula C27H29ClO3 and a molecular weight of 436.98 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)ethyl]-3,3-dimethyl-6-(3-phenoxypropyl)-2H-1-benzofuran-5-ol.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)ethyl]-3,3-dimethyl-6-(3-phenoxypropyl)-2H-1-benzofuran-5-ol
PubChem CID15161034
Molecular FormulaC27H29ClO3
Molecular Weight436.98 g/mol
Exact Mass436.18
IUPAC Name2-[2-(4-chlorophenyl)ethyl]-3,3-dimethyl-6-(3-phenoxypropyl)-2H-1-benzofuran-5-ol
SMILESCC1(C)c2cc(O)c(CCCOc3ccccc3)cc2OC1CCc1ccc(Cl)cc1
InChIInChI=1S/C27H29ClO3/c1-27(2)23-18-24(29)20(7-6-16-30-22-8-4-3-5-9-22)17-25(23)31-26(27)15-12-19-10-13-21(28)14-11-19/h3-5,8-11,13-14,17-18,26,29H,6-7,12,15-16H2,1-2H3
InChIKeyCSYFESCVYXXHFC-UHFFFAOYSA-N
XLogP6.73
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.98
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[2-(4-chlorophenyl)ethyl]-3,3-dimethyl-6-(3-phenoxypropyl)-2H-1-benzofuran-5-ol?
The IUPAC name of 2-[2-(4-chlorophenyl)ethyl]-3,3-dimethyl-6-(3-phenoxypropyl)-2H-1-benzofuran-5-ol (CID 15161034) is 2-[2-(4-chlorophenyl)ethyl]-3,3-dimethyl-6-(3-phenoxypropyl)-2H-1-benzofuran-5-ol.
What is the SMILES notation for 2-[2-(4-chlorophenyl)ethyl]-3,3-dimethyl-6-(3-phenoxypropyl)-2H-1-benzofuran-5-ol?
The canonical SMILES for 2-[2-(4-chlorophenyl)ethyl]-3,3-dimethyl-6-(3-phenoxypropyl)-2H-1-benzofuran-5-ol is CC1(C)c2cc(O)c(CCCOc3ccccc3)cc2OC1CCc1ccc(Cl)cc1.
What is the InChIKey of 2-[2-(4-chlorophenyl)ethyl]-3,3-dimethyl-6-(3-phenoxypropyl)-2H-1-benzofuran-5-ol?
The InChIKey is CSYFESCVYXXHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClO3/c1-27(2)23-18-24(29)20(7-6-16-30-22-8-4-3-5-9-22)17-25(23)31-26(27)15-12-19-10-13-21(28)14-11-19/h3-5,8-11,13-14,17-18,26,29H,6-7,12,15-16H2,1-2H3.
What are the key properties of 2-[2-(4-chlorophenyl)ethyl]-3,3-dimethyl-6-(3-phenoxypropyl)-2H-1-benzofuran-5-ol?
2-[2-(4-chlorophenyl)ethyl]-3,3-dimethyl-6-(3-phenoxypropyl)-2H-1-benzofuran-5-ol has a molecular weight of 436.98 g/mol, XLogP of 6.73, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)ethyl]-3,3-dimethyl-6-(3-phenoxypropyl)-2H-1-benzofuran-5-ol is sourced from PubChem (CID 15161034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).