5-[chloro-(4-methoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran

C18H19ClO2 — CID 63447977

IUPAC5-[chloro-(4-methoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran
SMILESCOc1ccc(C(Cl)c2ccc3c(c2)CC(C)(C)O3)cc1
InChIInChI=1S/C18H19ClO2/c1-18(2)11-14-10-13(6-9-16(14)21-18)17(19)12-4-7-15(20-3)8-5-12/h4-10,17H,11H2,1-3H3
InChIKeyQYPLZHSNOVGDOC-UHFFFAOYSA-N
MW302.80 g/mol
LogP4.74
Rot. Bonds3

About 5-[chloro-(4-methoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran

5-[chloro-(4-methoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran (PubChem CID 63447977) has the molecular formula C18H19ClO2 and a molecular weight of 302.80 g/mol. Its IUPAC name is 5-[chloro-(4-methoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran.

Molecular Properties

Compound Name5-[chloro-(4-methoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran
PubChem CID63447977
Molecular FormulaC18H19ClO2
Molecular Weight302.80 g/mol
Exact Mass302.11
IUPAC Name5-[chloro-(4-methoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran
SMILESCOc1ccc(C(Cl)c2ccc3c(c2)CC(C)(C)O3)cc1
InChIInChI=1S/C18H19ClO2/c1-18(2)11-14-10-13(6-9-16(14)21-18)17(19)12-4-7-15(20-3)8-5-12/h4-10,17H,11H2,1-3H3
InChIKeyQYPLZHSNOVGDOC-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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Related Compounds

5-[chloro-(2-methoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran
CID 63447348
5-[chloro-(3,5-difluorophenyl)methyl]-2,2-dimethyl-3H-1-benzofuran
CID 63447840
5-[chloro-(3-fluorophenyl)methyl]-2,2-dimethyl-3H-1-benzofuran
CID 63447349
5-[chloro-(5-iodothiophen-3-yl)methyl]-2,2-dimethyl-3H-1-benzofuran
CID 79683676
5-[chloro-(2,5-dimethylfuran-3-yl)methyl]-2,2-dimethyl-3H-1-benzofuran
CID 63447745
5-(1-chloro-2,2,2-trifluoroethyl)-2,2-dimethyl-3H-1-benzofuran
CID 55061822
6-[chloro-(4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene
CID 61085686
5-[chloro-(5-nitrofuran-2-yl)methyl]-2,2-dimethyl-3H-1-benzofuran
CID 62325077
5-[(2-bromo-5-fluorophenyl)-chloromethyl]-2,2-dimethyl-3H-1-benzofuran
CID 63447881
5-(1-bromo-2-methylpropyl)-2,2-dimethyl-3H-1-benzofuran
CID 63447752
5-(1-chlorooctyl)-2,2-dimethyl-3H-1-benzofuran
CID 63447838
6-[chloro-(4-methoxyphenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 61084415

Frequently Asked Questions

What is the IUPAC name of 5-[chloro-(4-methoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran?
The IUPAC name of 5-[chloro-(4-methoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran (CID 63447977) is 5-[chloro-(4-methoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran.
What is the SMILES notation for 5-[chloro-(4-methoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran?
The canonical SMILES for 5-[chloro-(4-methoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran is COc1ccc(C(Cl)c2ccc3c(c2)CC(C)(C)O3)cc1.
What is the InChIKey of 5-[chloro-(4-methoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran?
The InChIKey is QYPLZHSNOVGDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClO2/c1-18(2)11-14-10-13(6-9-16(14)21-18)17(19)12-4-7-15(20-3)8-5-12/h4-10,17H,11H2,1-3H3.
What are the key properties of 5-[chloro-(4-methoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran?
5-[chloro-(4-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-(4-methoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran is sourced from PubChem (CID 63447977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).