4,6-ditert-butyl-2-(chloromethyl)-2,3-dihydro-1-benzofuran-5-ol

C17H25ClO2 — CID 18433164

IUPAC4,6-ditert-butyl-2-(chloromethyl)-2,3-dihydro-1-benzofuran-5-ol
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1O)CC(CCl)O2
InChIInChI=1S/C17H25ClO2/c1-16(2,3)12-8-13-11(7-10(9-18)20-13)14(15(12)19)17(4,5)6/h8,10,19H,7,9H2,1-6H3
InChIKeyKIOFIVGWTJETAV-UHFFFAOYSA-N
MW296.84 g/mol
LogP4.53
Rot. Bonds1

About 4,6-ditert-butyl-2-(chloromethyl)-2,3-dihydro-1-benzofuran-5-ol

4,6-ditert-butyl-2-(chloromethyl)-2,3-dihydro-1-benzofuran-5-ol (PubChem CID 18433164) has the molecular formula C17H25ClO2 and a molecular weight of 296.84 g/mol. Its IUPAC name is 4,6-ditert-butyl-2-(chloromethyl)-2,3-dihydro-1-benzofuran-5-ol.

Molecular Properties

Compound Name4,6-ditert-butyl-2-(chloromethyl)-2,3-dihydro-1-benzofuran-5-ol
PubChem CID18433164
Molecular FormulaC17H25ClO2
Molecular Weight296.84 g/mol
Exact Mass296.15
IUPAC Name4,6-ditert-butyl-2-(chloromethyl)-2,3-dihydro-1-benzofuran-5-ol
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1O)CC(CCl)O2
InChIInChI=1S/C17H25ClO2/c1-16(2,3)12-8-13-11(7-10(9-18)20-13)14(15(12)19)17(4,5)6/h8,10,19H,7,9H2,1-6H3
InChIKeyKIOFIVGWTJETAV-UHFFFAOYSA-N
XLogP4.53
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.84
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5,7-ditert-butyl-2,2-di(nonyl)-3,4-dihydrochromen-6-ol
CID 150426308
4,7-ditert-butyl-2-octyl-2,3-dihydro-1-benzofuran-5-ol
CID 23442857
2,6-ditert-butyl-4-[2,4,4-tris(3,5-ditert-butyl-4-hydroxyphenyl)pentan-2-yl]phenol
CID 141133723
2-chloro-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 14210977
bis(2,6-ditert-butylbenzene-1,4-diol);ethane-1,2-diol
CID 172795780
2-[4-[(4,6-ditert-butyl-5-hydroxy-2-methyl-3H-1-benzofuran-2-yl)methoxy]phenyl]guanidine
CID 23288024
CID 123134100
CID 123134100
4,6-ditert-butyl-2,2-diheptyl-3H-1-benzothiophen-5-ol
CID 18433187
2,6-ditert-butyl-3-methyl-4-sulfanylphenol
CID 91874561
2,6-ditert-butyl-4-methylphenol;ethane-1,2-diol
CID 175362699
3-(2,4-ditert-butyl-3-hydroxy-6-methylphenyl)propanoic acid
CID 154014380
3,5-ditert-butyl-N,N-dicyclohexyl-4-hydroxybenzamide
CID 11835262

Frequently Asked Questions

What is the IUPAC name of 4,6-ditert-butyl-2-(chloromethyl)-2,3-dihydro-1-benzofuran-5-ol?
The IUPAC name of 4,6-ditert-butyl-2-(chloromethyl)-2,3-dihydro-1-benzofuran-5-ol (CID 18433164) is 4,6-ditert-butyl-2-(chloromethyl)-2,3-dihydro-1-benzofuran-5-ol.
What is the SMILES notation for 4,6-ditert-butyl-2-(chloromethyl)-2,3-dihydro-1-benzofuran-5-ol?
The canonical SMILES for 4,6-ditert-butyl-2-(chloromethyl)-2,3-dihydro-1-benzofuran-5-ol is CC(C)(C)c1cc2c(c(C(C)(C)C)c1O)CC(CCl)O2.
What is the InChIKey of 4,6-ditert-butyl-2-(chloromethyl)-2,3-dihydro-1-benzofuran-5-ol?
The InChIKey is KIOFIVGWTJETAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClO2/c1-16(2,3)12-8-13-11(7-10(9-18)20-13)14(15(12)19)17(4,5)6/h8,10,19H,7,9H2,1-6H3.
What are the key properties of 4,6-ditert-butyl-2-(chloromethyl)-2,3-dihydro-1-benzofuran-5-ol?
4,6-ditert-butyl-2-(chloromethyl)-2,3-dihydro-1-benzofuran-5-ol has a molecular weight of 296.84 g/mol, XLogP of 4.53, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-ditert-butyl-2-(chloromethyl)-2,3-dihydro-1-benzofuran-5-ol is sourced from PubChem (CID 18433164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).