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

C17H16Cl2O — CID 107294378

IUPAC5-[chloro-(3-chlorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran
SMILESCC1(C)COc2ccc(C(Cl)c3cccc(Cl)c3)cc21
InChIInChI=1S/C17H16Cl2O/c1-17(2)10-20-15-7-6-12(9-14(15)17)16(19)11-4-3-5-13(18)8-11/h3-9,16H,10H2,1-2H3
InChIKeyYUMTWDKXYXGVQT-UHFFFAOYSA-N
MW307.22 g/mol
LogP5.34
Rot. Bonds2

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

5-[chloro-(3-chlorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran (PubChem CID 107294378) has the molecular formula C17H16Cl2O and a molecular weight of 307.22 g/mol. Its IUPAC name is 5-[chloro-(3-chlorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran.

Molecular Properties

Compound Name5-[chloro-(3-chlorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran
PubChem CID107294378
Molecular FormulaC17H16Cl2O
Molecular Weight307.22 g/mol
Exact Mass306.06
IUPAC Name5-[chloro-(3-chlorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran
SMILESCC1(C)COc2ccc(C(Cl)c3cccc(Cl)c3)cc21
InChIInChI=1S/C17H16Cl2O/c1-17(2)10-20-15-7-6-12(9-14(15)17)16(19)11-4-3-5-13(18)8-11/h3-9,16H,10H2,1-2H3
InChIKeyYUMTWDKXYXGVQT-UHFFFAOYSA-N
XLogP5.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.22
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3-chlorophenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanol
CID 107294119
5-[chloro-(3,5-dichlorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran
CID 107294269
5-[(3-bromo-5-chlorophenyl)-chloromethyl]-3,3-dimethyl-2H-1-benzofuran
CID 107959246
5-[chloro-(2,5-dichlorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran
CID 107294266
5-[chloro-(4-chloro-3-fluorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran
CID 107992313
5-[chloro(thiophen-3-yl)methyl]-3,3-dimethyl-2H-1-benzofuran
CID 107294360
5-(1-chloro-2,2,3,3,3-pentafluoropropyl)-3,3-dimethyl-2H-1-benzofuran
CID 107294225
5-(1-chloro-3,3-dimethylbutyl)-3,3-dimethyl-2H-1-benzofuran
CID 107294244
5-[chloro-(2-methylcyclopropyl)methyl]-3,3-dimethyl-2H-1-benzofuran
CID 107294248
(5-chloro-2-fluorophenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanol
CID 107294047
(2,5-dichlorophenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanol
CID 107294050
(5-chlorofuran-2-yl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanamine
CID 107293504

Frequently Asked Questions

What is the IUPAC name of 5-[chloro-(3-chlorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran?
The IUPAC name of 5-[chloro-(3-chlorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran (CID 107294378) is 5-[chloro-(3-chlorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran.
What is the SMILES notation for 5-[chloro-(3-chlorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran?
The canonical SMILES for 5-[chloro-(3-chlorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran is CC1(C)COc2ccc(C(Cl)c3cccc(Cl)c3)cc21.
What is the InChIKey of 5-[chloro-(3-chlorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran?
The InChIKey is YUMTWDKXYXGVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2O/c1-17(2)10-20-15-7-6-12(9-14(15)17)16(19)11-4-3-5-13(18)8-11/h3-9,16H,10H2,1-2H3.
What are the key properties of 5-[chloro-(3-chlorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran?
5-[chloro-(3-chlorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran has a molecular weight of 307.22 g/mol, XLogP of 5.34, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[chloro-(3-chlorophenyl)methyl]-3,3-dimethyl-2H-1-benzofuran is sourced from PubChem (CID 107294378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).