7-(3-chloro-2-ethoxycyclobutyl)oxy-2,2-dimethyl-3H-1-benzofuran

C16H21ClO3 — CID 104675498

IUPAC7-(3-chloro-2-ethoxycyclobutyl)oxy-2,2-dimethyl-3H-1-benzofuran
SMILESCCOC1C(Cl)CC1Oc1cccc2c1OC(C)(C)C2
InChIInChI=1S/C16H21ClO3/c1-4-18-15-11(17)8-13(15)19-12-7-5-6-10-9-16(2,3)20-14(10)12/h5-7,11,13,15H,4,8-9H2,1-3H3
InChIKeyLNMGPKCMOBMGGF-UHFFFAOYSA-N
MW296.79 g/mol
LogP3.56
Rot. Bonds4

About 7-(3-chloro-2-ethoxycyclobutyl)oxy-2,2-dimethyl-3H-1-benzofuran

7-(3-chloro-2-ethoxycyclobutyl)oxy-2,2-dimethyl-3H-1-benzofuran (PubChem CID 104675498) has the molecular formula C16H21ClO3 and a molecular weight of 296.79 g/mol. Its IUPAC name is 7-(3-chloro-2-ethoxycyclobutyl)oxy-2,2-dimethyl-3H-1-benzofuran.

Molecular Properties

Compound Name7-(3-chloro-2-ethoxycyclobutyl)oxy-2,2-dimethyl-3H-1-benzofuran
PubChem CID104675498
Molecular FormulaC16H21ClO3
Molecular Weight296.79 g/mol
Exact Mass296.12
IUPAC Name7-(3-chloro-2-ethoxycyclobutyl)oxy-2,2-dimethyl-3H-1-benzofuran
SMILESCCOC1C(Cl)CC1Oc1cccc2c1OC(C)(C)C2
InChIInChI=1S/C16H21ClO3/c1-4-18-15-11(17)8-13(15)19-12-7-5-6-10-9-16(2,3)20-14(10)12/h5-7,11,13,15H,4,8-9H2,1-3H3
InChIKeyLNMGPKCMOBMGGF-UHFFFAOYSA-N
XLogP3.56
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.79
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]cyclooctan-1-amine
CID 43095680
3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-ethyl-2,2-dimethylcyclobutan-1-amine
CID 66357294
3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-ethylcyclopentan-1-amine
CID 79642651
3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]cyclobutan-1-amine
CID 66357094
4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]cyclohexan-1-amine
CID 62807246
3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-methylcyclopentan-1-amine
CID 79642532
3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2,2-dimethylcyclobutan-1-ol
CID 66367076
2,2-dimethyl-7-propoxy-3H-1-benzofuran
CID 54001928
2,2-dimethyl-7-prop-2-enoxy-3H-1-benzofuran
CID 54215280
2,2-dimethyl-7-[[(2S)-oxiran-2-yl]methoxy]-3H-1-benzofuran
CID 30075050
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxymethyl]butane-1-sulfonyl chloride
CID 64999700
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N,N-di(propan-2-yl)acetamide
CID 8551057

Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-2-ethoxycyclobutyl)oxy-2,2-dimethyl-3H-1-benzofuran?
The IUPAC name of 7-(3-chloro-2-ethoxycyclobutyl)oxy-2,2-dimethyl-3H-1-benzofuran (CID 104675498) is 7-(3-chloro-2-ethoxycyclobutyl)oxy-2,2-dimethyl-3H-1-benzofuran.
What is the SMILES notation for 7-(3-chloro-2-ethoxycyclobutyl)oxy-2,2-dimethyl-3H-1-benzofuran?
The canonical SMILES for 7-(3-chloro-2-ethoxycyclobutyl)oxy-2,2-dimethyl-3H-1-benzofuran is CCOC1C(Cl)CC1Oc1cccc2c1OC(C)(C)C2.
What is the InChIKey of 7-(3-chloro-2-ethoxycyclobutyl)oxy-2,2-dimethyl-3H-1-benzofuran?
The InChIKey is LNMGPKCMOBMGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO3/c1-4-18-15-11(17)8-13(15)19-12-7-5-6-10-9-16(2,3)20-14(10)12/h5-7,11,13,15H,4,8-9H2,1-3H3.
What are the key properties of 7-(3-chloro-2-ethoxycyclobutyl)oxy-2,2-dimethyl-3H-1-benzofuran?
7-(3-chloro-2-ethoxycyclobutyl)oxy-2,2-dimethyl-3H-1-benzofuran has a molecular weight of 296.79 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloro-2-ethoxycyclobutyl)oxy-2,2-dimethyl-3H-1-benzofuran is sourced from PubChem (CID 104675498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).