5-tert-butyl-7-chloro-2-[(4-methoxyphenyl)methyl]-3-methyl-1-benzofuran-4-ol

C21H23ClO3 — CID 14570891

IUPAC5-tert-butyl-7-chloro-2-[(4-methoxyphenyl)methyl]-3-methyl-1-benzofuran-4-ol
SMILESCOc1ccc(Cc2oc3c(Cl)cc(C(C)(C)C)c(O)c3c2C)cc1
InChIInChI=1S/C21H23ClO3/c1-12-17(10-13-6-8-14(24-5)9-7-13)25-20-16(22)11-15(21(2,3)4)19(23)18(12)20/h6-9,11,23H,10H2,1-5H3
InChIKeyUCFHXAAZOLTBBV-UHFFFAOYSA-N
MW358.87 g/mol
LogP6.00
Rot. Bonds3

About 5-tert-butyl-7-chloro-2-[(4-methoxyphenyl)methyl]-3-methyl-1-benzofuran-4-ol

5-tert-butyl-7-chloro-2-[(4-methoxyphenyl)methyl]-3-methyl-1-benzofuran-4-ol (PubChem CID 14570891) has the molecular formula C21H23ClO3 and a molecular weight of 358.87 g/mol. Its IUPAC name is 5-tert-butyl-7-chloro-2-[(4-methoxyphenyl)methyl]-3-methyl-1-benzofuran-4-ol.

Molecular Properties

Compound Name5-tert-butyl-7-chloro-2-[(4-methoxyphenyl)methyl]-3-methyl-1-benzofuran-4-ol
PubChem CID14570891
Molecular FormulaC21H23ClO3
Molecular Weight358.87 g/mol
Exact Mass358.13
IUPAC Name5-tert-butyl-7-chloro-2-[(4-methoxyphenyl)methyl]-3-methyl-1-benzofuran-4-ol
SMILESCOc1ccc(Cc2oc3c(Cl)cc(C(C)(C)C)c(O)c3c2C)cc1
InChIInChI=1S/C21H23ClO3/c1-12-17(10-13-6-8-14(24-5)9-7-13)25-20-16(22)11-15(21(2,3)4)19(23)18(12)20/h6-9,11,23H,10H2,1-5H3
InChIKeyUCFHXAAZOLTBBV-UHFFFAOYSA-N
XLogP6.00
TPSA42.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.87
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-7-chloro-2-[(4-methoxyphenyl)methyl]-3-methyl-1-benzofuran-4-ol?
The IUPAC name of 5-tert-butyl-7-chloro-2-[(4-methoxyphenyl)methyl]-3-methyl-1-benzofuran-4-ol (CID 14570891) is 5-tert-butyl-7-chloro-2-[(4-methoxyphenyl)methyl]-3-methyl-1-benzofuran-4-ol.
What is the SMILES notation for 5-tert-butyl-7-chloro-2-[(4-methoxyphenyl)methyl]-3-methyl-1-benzofuran-4-ol?
The canonical SMILES for 5-tert-butyl-7-chloro-2-[(4-methoxyphenyl)methyl]-3-methyl-1-benzofuran-4-ol is COc1ccc(Cc2oc3c(Cl)cc(C(C)(C)C)c(O)c3c2C)cc1.
What is the InChIKey of 5-tert-butyl-7-chloro-2-[(4-methoxyphenyl)methyl]-3-methyl-1-benzofuran-4-ol?
The InChIKey is UCFHXAAZOLTBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClO3/c1-12-17(10-13-6-8-14(24-5)9-7-13)25-20-16(22)11-15(21(2,3)4)19(23)18(12)20/h6-9,11,23H,10H2,1-5H3.
What are the key properties of 5-tert-butyl-7-chloro-2-[(4-methoxyphenyl)methyl]-3-methyl-1-benzofuran-4-ol?
5-tert-butyl-7-chloro-2-[(4-methoxyphenyl)methyl]-3-methyl-1-benzofuran-4-ol has a molecular weight of 358.87 g/mol, XLogP of 6.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-7-chloro-2-[(4-methoxyphenyl)methyl]-3-methyl-1-benzofuran-4-ol is sourced from PubChem (CID 14570891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).