7-(1-chloro-2-propylpentyl)-5-iodo-2,3-dihydro-1-benzofuran

C16H22ClIO — CID 114279864

IUPAC7-(1-chloro-2-propylpentyl)-5-iodo-2,3-dihydro-1-benzofuran
SMILESCCCC(CCC)C(Cl)c1cc(I)cc2c1OCC2
InChIInChI=1S/C16H22ClIO/c1-3-5-11(6-4-2)15(17)14-10-13(18)9-12-7-8-19-16(12)14/h9-11,15H,3-8H2,1-2H3
InChIKeyQBBQPGUITYVLSY-UHFFFAOYSA-N
MW392.71 g/mol
LogP5.72
Rot. Bonds6

About 7-(1-chloro-2-propylpentyl)-5-iodo-2,3-dihydro-1-benzofuran

7-(1-chloro-2-propylpentyl)-5-iodo-2,3-dihydro-1-benzofuran (PubChem CID 114279864) has the molecular formula C16H22ClIO and a molecular weight of 392.71 g/mol. Its IUPAC name is 7-(1-chloro-2-propylpentyl)-5-iodo-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name7-(1-chloro-2-propylpentyl)-5-iodo-2,3-dihydro-1-benzofuran
PubChem CID114279864
Molecular FormulaC16H22ClIO
Molecular Weight392.71 g/mol
Exact Mass392.04
IUPAC Name7-(1-chloro-2-propylpentyl)-5-iodo-2,3-dihydro-1-benzofuran
SMILESCCCC(CCC)C(Cl)c1cc(I)cc2c1OCC2
InChIInChI=1S/C16H22ClIO/c1-3-5-11(6-4-2)15(17)14-10-13(18)9-12-7-8-19-16(12)14/h9-11,15H,3-8H2,1-2H3
InChIKeyQBBQPGUITYVLSY-UHFFFAOYSA-N
XLogP5.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.71
LogP ≤ 55.72
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

7-[chloro-(4-methylphenyl)methyl]-5-iodo-2,3-dihydro-1-benzofuran
CID 114279867
5-bromo-7-(1-chlorooctyl)-2,3-dihydro-1-benzofuran
CID 104543327
7-(1-bromo-2-methylpentyl)-5-chloro-2,3-dihydro-1-benzofuran
CID 104544057
5-bromo-7-(1-chloro-2-methylpropyl)-2,3-dihydro-1-benzofuran
CID 104543317
(5-iodo-2,3-dihydro-1-benzofuran-7-yl)-phenylmethanamine
CID 114279709
7-[bromo-(2,5-dichlorothiophen-3-yl)methyl]-5-iodo-2,3-dihydro-1-benzofuran
CID 114279880
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)hexan-1-amine
CID 104545260
7-chloro-8-(1-chloro-2-propylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 82990053
2-(1-ethylpyrrolidin-2-yl)-2-(5-iodo-2,3-dihydro-1-benzofuran-7-yl)acetamide
CID 57130361
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-methyl-N-propylpentan-1-amine
CID 104545712
5-bromo-7-(1-chloro-4,4-dimethylpentyl)-2,3-dihydro-1-benzofuran
CID 114212886
5-chloro-7-(4-chloroheptyl)-2,3-dihydro-1-benzofuran
CID 113403748

Frequently Asked Questions

What is the IUPAC name of 7-(1-chloro-2-propylpentyl)-5-iodo-2,3-dihydro-1-benzofuran?
The IUPAC name of 7-(1-chloro-2-propylpentyl)-5-iodo-2,3-dihydro-1-benzofuran (CID 114279864) is 7-(1-chloro-2-propylpentyl)-5-iodo-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 7-(1-chloro-2-propylpentyl)-5-iodo-2,3-dihydro-1-benzofuran?
The canonical SMILES for 7-(1-chloro-2-propylpentyl)-5-iodo-2,3-dihydro-1-benzofuran is CCCC(CCC)C(Cl)c1cc(I)cc2c1OCC2.
What is the InChIKey of 7-(1-chloro-2-propylpentyl)-5-iodo-2,3-dihydro-1-benzofuran?
The InChIKey is QBBQPGUITYVLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClIO/c1-3-5-11(6-4-2)15(17)14-10-13(18)9-12-7-8-19-16(12)14/h9-11,15H,3-8H2,1-2H3.
What are the key properties of 7-(1-chloro-2-propylpentyl)-5-iodo-2,3-dihydro-1-benzofuran?
7-(1-chloro-2-propylpentyl)-5-iodo-2,3-dihydro-1-benzofuran has a molecular weight of 392.71 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-chloro-2-propylpentyl)-5-iodo-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 114279864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).