4-(5-chloro-1-benzofuran-2-yl)-4-methylpentan-2-ol

C14H17ClO2 — CID 114733752

IUPAC4-(5-chloro-1-benzofuran-2-yl)-4-methylpentan-2-ol
SMILESCC(O)CC(C)(C)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C14H17ClO2/c1-9(16)8-14(2,3)13-7-10-6-11(15)4-5-12(10)17-13/h4-7,9,16H,8H2,1-3H3
InChIKeyICOKVLIJQOSPTQ-UHFFFAOYSA-N
MW252.74 g/mol
LogP4.13
Rot. Bonds3

About 4-(5-chloro-1-benzofuran-2-yl)-4-methylpentan-2-ol

4-(5-chloro-1-benzofuran-2-yl)-4-methylpentan-2-ol (PubChem CID 114733752) has the molecular formula C14H17ClO2 and a molecular weight of 252.74 g/mol. Its IUPAC name is 4-(5-chloro-1-benzofuran-2-yl)-4-methylpentan-2-ol.

Molecular Properties

Compound Name4-(5-chloro-1-benzofuran-2-yl)-4-methylpentan-2-ol
PubChem CID114733752
Molecular FormulaC14H17ClO2
Molecular Weight252.74 g/mol
Exact Mass252.09
IUPAC Name4-(5-chloro-1-benzofuran-2-yl)-4-methylpentan-2-ol
SMILESCC(O)CC(C)(C)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C14H17ClO2/c1-9(16)8-14(2,3)13-7-10-6-11(15)4-5-12(10)17-13/h4-7,9,16H,8H2,1-3H3
InChIKeyICOKVLIJQOSPTQ-UHFFFAOYSA-N
XLogP4.13
TPSA33.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(5-fluoro-1-benzofuran-2-yl)-4-methylpentan-2-ol
CID 114733754
N-tert-butyl-3-(5-chloro-1-benzofuran-2-yl)-3-methylbutan-1-amine
CID 114735722
1-amino-2-(5-chloro-1-benzofuran-2-yl)-3,3-dimethylbutan-2-ol
CID 114724598
1-(5-chloro-1-benzofuran-2-yl)-1-(4-methylphenyl)ethanol
CID 114722955
(1S)-1-(5-chloro-1-benzofuran-2-yl)propan-1-ol
CID 96826863
1-(4-bromophenyl)-1-(5-chloro-1-benzofuran-2-yl)ethanol
CID 114723015
1-(5-chloro-1-benzofuran-2-yl)-1-(3,5-difluorophenyl)ethanol
CID 114724291
2-[2-(5-chloro-1-benzofuran-2-yl)propan-2-yl]-5-methylcyclohexan-1-ol
CID 114733757
1-(5-chloro-1-benzofuran-2-yl)-1-(3-methylphenyl)ethanol
CID 114722975
(5-chloro-1-benzofuran-2-yl)-(4-propan-2-ylphenyl)methanol
CID 114723424
1-(5-chloro-1-benzofuran-2-yl)-2-propan-2-yloxyethanol
CID 105129479
2-(1-bromoethyl)-5-chloro-1-benzofuran
CID 70533490

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-1-benzofuran-2-yl)-4-methylpentan-2-ol?
The IUPAC name of 4-(5-chloro-1-benzofuran-2-yl)-4-methylpentan-2-ol (CID 114733752) is 4-(5-chloro-1-benzofuran-2-yl)-4-methylpentan-2-ol.
What is the SMILES notation for 4-(5-chloro-1-benzofuran-2-yl)-4-methylpentan-2-ol?
The canonical SMILES for 4-(5-chloro-1-benzofuran-2-yl)-4-methylpentan-2-ol is CC(O)CC(C)(C)c1cc2cc(Cl)ccc2o1.
What is the InChIKey of 4-(5-chloro-1-benzofuran-2-yl)-4-methylpentan-2-ol?
The InChIKey is ICOKVLIJQOSPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO2/c1-9(16)8-14(2,3)13-7-10-6-11(15)4-5-12(10)17-13/h4-7,9,16H,8H2,1-3H3.
What are the key properties of 4-(5-chloro-1-benzofuran-2-yl)-4-methylpentan-2-ol?
4-(5-chloro-1-benzofuran-2-yl)-4-methylpentan-2-ol has a molecular weight of 252.74 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-1-benzofuran-2-yl)-4-methylpentan-2-ol is sourced from PubChem (CID 114733752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).