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

C16H15ClO — CID 55198304

IUPAC2-[chloro-(4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran
SMILESCc1ccc(C(Cl)C2Cc3ccccc3O2)cc1
InChIInChI=1S/C16H15ClO/c1-11-6-8-12(9-7-11)16(17)15-10-13-4-2-3-5-14(13)18-15/h2-9,15-16H,10H2,1H3
InChIKeyYISMWBDVNNFUQF-UHFFFAOYSA-N
MW258.75 g/mol
LogP4.28
Rot. Bonds2

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

2-[chloro-(4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran (PubChem CID 55198304) has the molecular formula C16H15ClO and a molecular weight of 258.75 g/mol. Its IUPAC name is 2-[chloro-(4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name2-[chloro-(4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran
PubChem CID55198304
Molecular FormulaC16H15ClO
Molecular Weight258.75 g/mol
Exact Mass258.08
IUPAC Name2-[chloro-(4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran
SMILESCc1ccc(C(Cl)C2Cc3ccccc3O2)cc1
InChIInChI=1S/C16H15ClO/c1-11-6-8-12(9-7-11)16(17)15-10-13-4-2-3-5-14(13)18-15/h2-9,15-16H,10H2,1H3
InChIKeyYISMWBDVNNFUQF-UHFFFAOYSA-N
XLogP4.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.75
LogP ≤ 54.28
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 2-[chloro-(4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran?
The IUPAC name of 2-[chloro-(4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran (CID 55198304) is 2-[chloro-(4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 2-[chloro-(4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran?
The canonical SMILES for 2-[chloro-(4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran is Cc1ccc(C(Cl)C2Cc3ccccc3O2)cc1.
What is the InChIKey of 2-[chloro-(4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran?
The InChIKey is YISMWBDVNNFUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO/c1-11-6-8-12(9-7-11)16(17)15-10-13-4-2-3-5-14(13)18-15/h2-9,15-16H,10H2,1H3.
What are the key properties of 2-[chloro-(4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran?
2-[chloro-(4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran has a molecular weight of 258.75 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 55198304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).