5-chloro-7-[chloro-(3-iodophenyl)methyl]-2,3-dihydro-1-benzofuran

C15H11Cl2IO — CID 104543876

IUPAC5-chloro-7-[chloro-(3-iodophenyl)methyl]-2,3-dihydro-1-benzofuran
SMILESClc1cc2c(c(C(Cl)c3cccc(I)c3)c1)OCC2
InChIInChI=1S/C15H11Cl2IO/c16-11-6-10-4-5-19-15(10)13(8-11)14(17)9-2-1-3-12(18)7-9/h1-3,6-8,14H,4-5H2
InChIKeyZUETXEJWBDHILE-UHFFFAOYSA-N
MW405.06 g/mol
LogP5.21
Rot. Bonds2

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

5-chloro-7-[chloro-(3-iodophenyl)methyl]-2,3-dihydro-1-benzofuran (PubChem CID 104543876) has the molecular formula C15H11Cl2IO and a molecular weight of 405.06 g/mol. Its IUPAC name is 5-chloro-7-[chloro-(3-iodophenyl)methyl]-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name5-chloro-7-[chloro-(3-iodophenyl)methyl]-2,3-dihydro-1-benzofuran
PubChem CID104543876
Molecular FormulaC15H11Cl2IO
Molecular Weight405.06 g/mol
Exact Mass403.92
IUPAC Name5-chloro-7-[chloro-(3-iodophenyl)methyl]-2,3-dihydro-1-benzofuran
SMILESClc1cc2c(c(C(Cl)c3cccc(I)c3)c1)OCC2
InChIInChI=1S/C15H11Cl2IO/c16-11-6-10-4-5-19-15(10)13(8-11)14(17)9-2-1-3-12(18)7-9/h1-3,6-8,14H,4-5H2
InChIKeyZUETXEJWBDHILE-UHFFFAOYSA-N
XLogP5.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.06
LogP ≤ 55.21
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-chloro-7-[chloro-(5-chloro-2-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran
CID 104543764
5-chloro-7-[chloro-(2-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 104543711
7-[chloro-(4-methylphenyl)methyl]-5-iodo-2,3-dihydro-1-benzofuran
CID 114279867
7-[(2-bromo-4-chlorophenyl)-chloromethyl]-5-chloro-2,3-dihydro-1-benzofuran
CID 107992197
(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-(2,6-dichlorophenyl)methanamine
CID 104545363
(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-(2,6-difluorophenyl)methanol
CID 104543072
5-bromo-7-[chloro-(3,4-dichlorophenyl)methyl]-2,3-dihydro-1-benzofuran
CID 104543401
7-(1-bromo-2-phenylbutyl)-5-chloro-2,3-dihydro-1-benzofuran
CID 104543945
5-chloro-7-[chloro(thieno[3,2-b]thiophen-5-yl)methyl]-2,3-dihydro-1-benzofuran
CID 104543726
N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-phenylmethyl]propan-1-amine
CID 104545696
1-(4-bromophenyl)-1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-methylmethanamine
CID 104545501

Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-[chloro-(3-iodophenyl)methyl]-2,3-dihydro-1-benzofuran?
The IUPAC name of 5-chloro-7-[chloro-(3-iodophenyl)methyl]-2,3-dihydro-1-benzofuran (CID 104543876) is 5-chloro-7-[chloro-(3-iodophenyl)methyl]-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 5-chloro-7-[chloro-(3-iodophenyl)methyl]-2,3-dihydro-1-benzofuran?
The canonical SMILES for 5-chloro-7-[chloro-(3-iodophenyl)methyl]-2,3-dihydro-1-benzofuran is Clc1cc2c(c(C(Cl)c3cccc(I)c3)c1)OCC2.
What is the InChIKey of 5-chloro-7-[chloro-(3-iodophenyl)methyl]-2,3-dihydro-1-benzofuran?
The InChIKey is ZUETXEJWBDHILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2IO/c16-11-6-10-4-5-19-15(10)13(8-11)14(17)9-2-1-3-12(18)7-9/h1-3,6-8,14H,4-5H2.
What are the key properties of 5-chloro-7-[chloro-(3-iodophenyl)methyl]-2,3-dihydro-1-benzofuran?
5-chloro-7-[chloro-(3-iodophenyl)methyl]-2,3-dihydro-1-benzofuran has a molecular weight of 405.06 g/mol, XLogP of 5.21, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-[chloro-(3-iodophenyl)methyl]-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 104543876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).