1-(5-chloro-1-benzofuran-2-yl)-4,4-dimethylcycloheptan-1-ol

C17H21ClO2 — CID 114723992

IUPAC1-(5-chloro-1-benzofuran-2-yl)-4,4-dimethylcycloheptan-1-ol
SMILESCC1(C)CCCC(O)(c2cc3cc(Cl)ccc3o2)CC1
InChIInChI=1S/C17H21ClO2/c1-16(2)6-3-7-17(19,9-8-16)15-11-12-10-13(18)4-5-14(12)20-15/h4-5,10-11,19H,3,6-9H2,1-2H3
InChIKeyYWEHDSMSQYRBPX-UHFFFAOYSA-N
MW292.81 g/mol
LogP5.26
Rot. Bonds1

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

1-(5-chloro-1-benzofuran-2-yl)-4,4-dimethylcycloheptan-1-ol (PubChem CID 114723992) has the molecular formula C17H21ClO2 and a molecular weight of 292.81 g/mol. Its IUPAC name is 1-(5-chloro-1-benzofuran-2-yl)-4,4-dimethylcycloheptan-1-ol.

Molecular Properties

Compound Name1-(5-chloro-1-benzofuran-2-yl)-4,4-dimethylcycloheptan-1-ol
PubChem CID114723992
Molecular FormulaC17H21ClO2
Molecular Weight292.81 g/mol
Exact Mass292.12
IUPAC Name1-(5-chloro-1-benzofuran-2-yl)-4,4-dimethylcycloheptan-1-ol
SMILESCC1(C)CCCC(O)(c2cc3cc(Cl)ccc3o2)CC1
InChIInChI=1S/C17H21ClO2/c1-16(2)6-3-7-17(19,9-8-16)15-11-12-10-13(18)4-5-14(12)20-15/h4-5,10-11,19H,3,6-9H2,1-2H3
InChIKeyYWEHDSMSQYRBPX-UHFFFAOYSA-N
XLogP5.26
TPSA33.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.81
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(5-chloro-1-benzofuran-2-yl)-1,3-dihydroinden-2-ol
CID 114722942
3,3-dimethyl-1-(5-methyl-1-benzofuran-2-yl)cyclopentan-1-ol
CID 114724378
4-ethyl-1-(5-fluoro-1-benzofuran-2-yl)cycloheptan-1-ol
CID 114723986
(1-aminocyclobutyl)-(5-chloro-1-benzofuran-2-yl)methanone
CID 114737132
1-(5-fluoro-1-benzofuran-2-yl)-2,2-dimethylcyclopentan-1-ol
CID 114724210
4-(5-chloro-1-benzofuran-2-yl)-3-ethylpiperidin-4-ol
CID 114724944
4-(5-fluoro-1-benzofuran-2-yl)-1-propan-2-ylazepan-4-ol
CID 114723969
1-(3,4-difluorophenyl)-4,4-dimethylcycloheptan-1-ol
CID 65086098
1-(3,4-dichlorophenyl)-4,4-dimethylcycloheptan-1-ol
CID 65085693
3-methoxy-1-(5-methyl-1-benzofuran-2-yl)cyclohexan-1-ol
CID 106874108
1-(5-methyl-1-benzofuran-2-yl)-3-(trifluoromethyl)cyclohexan-1-ol
CID 114723920
2-[1-(aminomethyl)cyclobutyl]-1-(5-chloro-1-benzofuran-2-yl)ethanone
CID 114737146

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1-benzofuran-2-yl)-4,4-dimethylcycloheptan-1-ol?
The IUPAC name of 1-(5-chloro-1-benzofuran-2-yl)-4,4-dimethylcycloheptan-1-ol (CID 114723992) is 1-(5-chloro-1-benzofuran-2-yl)-4,4-dimethylcycloheptan-1-ol.
What is the SMILES notation for 1-(5-chloro-1-benzofuran-2-yl)-4,4-dimethylcycloheptan-1-ol?
The canonical SMILES for 1-(5-chloro-1-benzofuran-2-yl)-4,4-dimethylcycloheptan-1-ol is CC1(C)CCCC(O)(c2cc3cc(Cl)ccc3o2)CC1.
What is the InChIKey of 1-(5-chloro-1-benzofuran-2-yl)-4,4-dimethylcycloheptan-1-ol?
The InChIKey is YWEHDSMSQYRBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClO2/c1-16(2)6-3-7-17(19,9-8-16)15-11-12-10-13(18)4-5-14(12)20-15/h4-5,10-11,19H,3,6-9H2,1-2H3.
What are the key properties of 1-(5-chloro-1-benzofuran-2-yl)-4,4-dimethylcycloheptan-1-ol?
1-(5-chloro-1-benzofuran-2-yl)-4,4-dimethylcycloheptan-1-ol has a molecular weight of 292.81 g/mol, XLogP of 5.26, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-1-benzofuran-2-yl)-4,4-dimethylcycloheptan-1-ol is sourced from PubChem (CID 114723992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).