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

C17H16Cl2O — CID 82890400

IUPAC5-[chloro-(5-chloro-2-methylphenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran
SMILESCc1ccc(Cl)cc1C(Cl)c1ccc2c(c1)CC(C)O2
InChIInChI=1S/C17H16Cl2O/c1-10-3-5-14(18)9-15(10)17(19)12-4-6-16-13(8-12)7-11(2)20-16/h3-6,8-9,11,17H,7H2,1-2H3
InChIKeyMLLZTHCGKULIRZ-UHFFFAOYSA-N
MW307.22 g/mol
LogP5.30
Rot. Bonds2

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

5-[chloro-(5-chloro-2-methylphenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran (PubChem CID 82890400) has the molecular formula C17H16Cl2O and a molecular weight of 307.22 g/mol. Its IUPAC name is 5-[chloro-(5-chloro-2-methylphenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name5-[chloro-(5-chloro-2-methylphenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran
PubChem CID82890400
Molecular FormulaC17H16Cl2O
Molecular Weight307.22 g/mol
Exact Mass306.06
IUPAC Name5-[chloro-(5-chloro-2-methylphenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran
SMILESCc1ccc(Cl)cc1C(Cl)c1ccc2c(c1)CC(C)O2
InChIInChI=1S/C17H16Cl2O/c1-10-3-5-14(18)9-15(10)17(19)12-4-6-16-13(8-12)7-11(2)20-16/h3-6,8-9,11,17H,7H2,1-2H3
InChIKeyMLLZTHCGKULIRZ-UHFFFAOYSA-N
XLogP5.30
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 ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(5-chloro-2-methylphenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran?
The IUPAC name of 5-[chloro-(5-chloro-2-methylphenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran (CID 82890400) is 5-[chloro-(5-chloro-2-methylphenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 5-[chloro-(5-chloro-2-methylphenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran?
The canonical SMILES for 5-[chloro-(5-chloro-2-methylphenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran is Cc1ccc(Cl)cc1C(Cl)c1ccc2c(c1)CC(C)O2.
What is the InChIKey of 5-[chloro-(5-chloro-2-methylphenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran?
The InChIKey is MLLZTHCGKULIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2O/c1-10-3-5-14(18)9-15(10)17(19)12-4-6-16-13(8-12)7-11(2)20-16/h3-6,8-9,11,17H,7H2,1-2H3.
What are the key properties of 5-[chloro-(5-chloro-2-methylphenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran?
5-[chloro-(5-chloro-2-methylphenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran has a molecular weight of 307.22 g/mol, XLogP of 5.30, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[chloro-(5-chloro-2-methylphenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 82890400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).