5-[chloro-(2-methoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran

C18H19ClO2 — CID 63447348

IUPAC5-[chloro-(2-methoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran
SMILESCOc1ccccc1C(Cl)c1ccc2c(c1)CC(C)(C)O2
InChIInChI=1S/C18H19ClO2/c1-18(2)11-13-10-12(8-9-15(13)21-18)17(19)14-6-4-5-7-16(14)20-3/h4-10,17H,11H2,1-3H3
InChIKeyUYRFPYMNHDNIHY-UHFFFAOYSA-N
MW302.80 g/mol
LogP4.74
Rot. Bonds3

About 5-[chloro-(2-methoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran

5-[chloro-(2-methoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran (PubChem CID 63447348) has the molecular formula C18H19ClO2 and a molecular weight of 302.80 g/mol. Its IUPAC name is 5-[chloro-(2-methoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran.

Molecular Properties

Compound Name5-[chloro-(2-methoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran
PubChem CID63447348
Molecular FormulaC18H19ClO2
Molecular Weight302.80 g/mol
Exact Mass302.11
IUPAC Name5-[chloro-(2-methoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran
SMILESCOc1ccccc1C(Cl)c1ccc2c(c1)CC(C)(C)O2
InChIInChI=1S/C18H19ClO2/c1-18(2)11-13-10-12(8-9-15(13)21-18)17(19)14-6-4-5-7-16(14)20-3/h4-10,17H,11H2,1-3H3
InChIKeyUYRFPYMNHDNIHY-UHFFFAOYSA-N
XLogP4.74
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.80
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[chloro-(2-methoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran?
The IUPAC name of 5-[chloro-(2-methoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran (CID 63447348) is 5-[chloro-(2-methoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran.
What is the SMILES notation for 5-[chloro-(2-methoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran?
The canonical SMILES for 5-[chloro-(2-methoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran is COc1ccccc1C(Cl)c1ccc2c(c1)CC(C)(C)O2.
What is the InChIKey of 5-[chloro-(2-methoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran?
The InChIKey is UYRFPYMNHDNIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClO2/c1-18(2)11-13-10-12(8-9-15(13)21-18)17(19)14-6-4-5-7-16(14)20-3/h4-10,17H,11H2,1-3H3.
What are the key properties of 5-[chloro-(2-methoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran?
5-[chloro-(2-methoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran has a molecular weight of 302.80 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[chloro-(2-methoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran is sourced from PubChem (CID 63447348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).