3-[chloro-(2-chloro-4,5-dimethylphenyl)methyl]-2,3-dihydro-1-benzofuran

C17H16Cl2O — CID 115484743

IUPAC3-[chloro-(2-chloro-4,5-dimethylphenyl)methyl]-2,3-dihydro-1-benzofuran
SMILESCc1cc(Cl)c(C(Cl)C2COc3ccccc32)cc1C
InChIInChI=1S/C17H16Cl2O/c1-10-7-13(15(18)8-11(10)2)17(19)14-9-20-16-6-4-3-5-12(14)16/h3-8,14,17H,9H2,1-2H3
InChIKeyCUNDBJFFKYIVAZ-UHFFFAOYSA-N
MW307.22 g/mol
LogP5.41
Rot. Bonds2

About 3-[chloro-(2-chloro-4,5-dimethylphenyl)methyl]-2,3-dihydro-1-benzofuran

3-[chloro-(2-chloro-4,5-dimethylphenyl)methyl]-2,3-dihydro-1-benzofuran (PubChem CID 115484743) has the molecular formula C17H16Cl2O and a molecular weight of 307.22 g/mol. Its IUPAC name is 3-[chloro-(2-chloro-4,5-dimethylphenyl)methyl]-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name3-[chloro-(2-chloro-4,5-dimethylphenyl)methyl]-2,3-dihydro-1-benzofuran
PubChem CID115484743
Molecular FormulaC17H16Cl2O
Molecular Weight307.22 g/mol
Exact Mass306.06
IUPAC Name3-[chloro-(2-chloro-4,5-dimethylphenyl)methyl]-2,3-dihydro-1-benzofuran
SMILESCc1cc(Cl)c(C(Cl)C2COc3ccccc32)cc1C
InChIInChI=1S/C17H16Cl2O/c1-10-7-13(15(18)8-11(10)2)17(19)14-9-20-16-6-4-3-5-12(14)16/h3-8,14,17H,9H2,1-2H3
InChIKeyCUNDBJFFKYIVAZ-UHFFFAOYSA-N
XLogP5.41
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 ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-[chloro-(2-chloro-4,5-dimethylphenyl)methyl]-2,3-dihydro-1-benzofuran with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(5-bromo-4-fluoro-2-methoxyphenyl)-chloromethyl]-2,3-dihydro-1-benzofuran
CID 103396318
4-[chloro-(2-chloro-4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene
CID 63709933
(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethanamine
CID 96839651
(2,5-dibromo-4-methylphenyl)-(2,3-dihydro-1-benzofuran-3-yl)methanol
CID 81473974
4-[chloro-(3,5-dimethylthiophen-2-yl)methyl]-3,4-dihydro-2H-chromene
CID 81158637
1-(2,3-dihydro-1-benzofuran-3-yl)-1-(3,5-dimethylthiophen-2-yl)-N-methylmethanamine
CID 81156280
3-[bromo-(3-chlorothiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran
CID 80530451
1-(2,3-dihydro-1-benzofuran-3-yl)-1-(3-fluoro-4-methylphenyl)-N-methylmethanamine
CID 107129103
(2,6-difluoro-3-methylphenyl)-(2,3-dihydro-1-benzofuran-3-yl)methanol
CID 82822455
[2-(2-chloro-4-fluorophenyl)-1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]hydrazine
CID 105262591
2-(4-chloro-3-fluorophenyl)-1-(2,3-dihydro-1-benzofuran-3-yl)-N-methylethanamine
CID 107885094
3-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran
CID 65278725

Frequently Asked Questions

What is the IUPAC name of 3-[chloro-(2-chloro-4,5-dimethylphenyl)methyl]-2,3-dihydro-1-benzofuran?
The IUPAC name of 3-[chloro-(2-chloro-4,5-dimethylphenyl)methyl]-2,3-dihydro-1-benzofuran (CID 115484743) is 3-[chloro-(2-chloro-4,5-dimethylphenyl)methyl]-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 3-[chloro-(2-chloro-4,5-dimethylphenyl)methyl]-2,3-dihydro-1-benzofuran?
The canonical SMILES for 3-[chloro-(2-chloro-4,5-dimethylphenyl)methyl]-2,3-dihydro-1-benzofuran is Cc1cc(Cl)c(C(Cl)C2COc3ccccc32)cc1C.
What is the InChIKey of 3-[chloro-(2-chloro-4,5-dimethylphenyl)methyl]-2,3-dihydro-1-benzofuran?
The InChIKey is CUNDBJFFKYIVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2O/c1-10-7-13(15(18)8-11(10)2)17(19)14-9-20-16-6-4-3-5-12(14)16/h3-8,14,17H,9H2,1-2H3.
What are the key properties of 3-[chloro-(2-chloro-4,5-dimethylphenyl)methyl]-2,3-dihydro-1-benzofuran?
3-[chloro-(2-chloro-4,5-dimethylphenyl)methyl]-2,3-dihydro-1-benzofuran has a molecular weight of 307.22 g/mol, XLogP of 5.41, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro-(2-chloro-4,5-dimethylphenyl)methyl]-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 115484743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).