7-[chloro-(4-methylphenyl)methyl]-5-iodo-2,3-dihydro-1-benzofuran

C16H14ClIO — CID 114279867

IUPAC7-[chloro-(4-methylphenyl)methyl]-5-iodo-2,3-dihydro-1-benzofuran
SMILESCc1ccc(C(Cl)c2cc(I)cc3c2OCC3)cc1
InChIInChI=1S/C16H14ClIO/c1-10-2-4-11(5-3-10)15(17)14-9-13(18)8-12-6-7-19-16(12)14/h2-5,8-9,15H,6-7H2,1H3
InChIKeyMZGVAWCALGXUBM-UHFFFAOYSA-N
MW384.64 g/mol
LogP4.86
Rot. Bonds2

About 7-[chloro-(4-methylphenyl)methyl]-5-iodo-2,3-dihydro-1-benzofuran

7-[chloro-(4-methylphenyl)methyl]-5-iodo-2,3-dihydro-1-benzofuran (PubChem CID 114279867) has the molecular formula C16H14ClIO and a molecular weight of 384.64 g/mol. Its IUPAC name is 7-[chloro-(4-methylphenyl)methyl]-5-iodo-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name7-[chloro-(4-methylphenyl)methyl]-5-iodo-2,3-dihydro-1-benzofuran
PubChem CID114279867
Molecular FormulaC16H14ClIO
Molecular Weight384.64 g/mol
Exact Mass383.98
IUPAC Name7-[chloro-(4-methylphenyl)methyl]-5-iodo-2,3-dihydro-1-benzofuran
SMILESCc1ccc(C(Cl)c2cc(I)cc3c2OCC3)cc1
InChIInChI=1S/C16H14ClIO/c1-10-2-4-11(5-3-10)15(17)14-9-13(18)8-12-6-7-19-16(12)14/h2-5,8-9,15H,6-7H2,1H3
InChIKeyMZGVAWCALGXUBM-UHFFFAOYSA-N
XLogP4.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.64
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-7-[chloro-(4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 104543754
5-bromo-7-[(2-bromo-5-methylphenyl)-chloromethyl]-2,3-dihydro-1-benzofuran
CID 104543457
5-chloro-7-[chloro-(3-iodophenyl)methyl]-2,3-dihydro-1-benzofuran
CID 104543876
7-(1-chloro-2-propylpentyl)-5-iodo-2,3-dihydro-1-benzofuran
CID 114279864
(5-iodo-2,3-dihydro-1-benzofuran-7-yl)-phenylmethanamine
CID 114279709
5-bromo-7-[1-chloro-2-(4-methylphenyl)ethyl]-2,3-dihydro-1-benzofuran
CID 104543474
5-bromo-7-[chloro-(3,4-dichlorophenyl)methyl]-2,3-dihydro-1-benzofuran
CID 104543401
5-[chloro-(2,4-dimethylphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 63429922
5-bromo-7-[chloro-(4-chloro-3-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran
CID 107992186
7-[bromo-(2,5-dichlorothiophen-3-yl)methyl]-5-iodo-2,3-dihydro-1-benzofuran
CID 114279880
5-chloro-7-[chloro-(5-chloro-2-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran
CID 104543764
5-bromo-7-[chloro-(2-chloro-3-methylphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 104543417

Frequently Asked Questions

What is the IUPAC name of 7-[chloro-(4-methylphenyl)methyl]-5-iodo-2,3-dihydro-1-benzofuran?
The IUPAC name of 7-[chloro-(4-methylphenyl)methyl]-5-iodo-2,3-dihydro-1-benzofuran (CID 114279867) is 7-[chloro-(4-methylphenyl)methyl]-5-iodo-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 7-[chloro-(4-methylphenyl)methyl]-5-iodo-2,3-dihydro-1-benzofuran?
The canonical SMILES for 7-[chloro-(4-methylphenyl)methyl]-5-iodo-2,3-dihydro-1-benzofuran is Cc1ccc(C(Cl)c2cc(I)cc3c2OCC3)cc1.
What is the InChIKey of 7-[chloro-(4-methylphenyl)methyl]-5-iodo-2,3-dihydro-1-benzofuran?
The InChIKey is MZGVAWCALGXUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClIO/c1-10-2-4-11(5-3-10)15(17)14-9-13(18)8-12-6-7-19-16(12)14/h2-5,8-9,15H,6-7H2,1H3.
What are the key properties of 7-[chloro-(4-methylphenyl)methyl]-5-iodo-2,3-dihydro-1-benzofuran?
7-[chloro-(4-methylphenyl)methyl]-5-iodo-2,3-dihydro-1-benzofuran has a molecular weight of 384.64 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[chloro-(4-methylphenyl)methyl]-5-iodo-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 114279867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).