5-chloro-7-(4-chloroheptyl)-2,3-dihydro-1-benzofuran

C15H20Cl2O — CID 113403748

IUPAC5-chloro-7-(4-chloroheptyl)-2,3-dihydro-1-benzofuran
SMILESCCCC(Cl)CCCc1cc(Cl)cc2c1OCC2
InChIInChI=1S/C15H20Cl2O/c1-2-4-13(16)6-3-5-11-9-14(17)10-12-7-8-18-15(11)12/h9-10,13H,2-8H2,1H3
InChIKeyPKSGWRIDSRNZMO-UHFFFAOYSA-N
MW287.23 g/mol
LogP5.01
Rot. Bonds6

About 5-chloro-7-(4-chloroheptyl)-2,3-dihydro-1-benzofuran

5-chloro-7-(4-chloroheptyl)-2,3-dihydro-1-benzofuran (PubChem CID 113403748) has the molecular formula C15H20Cl2O and a molecular weight of 287.23 g/mol. Its IUPAC name is 5-chloro-7-(4-chloroheptyl)-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name5-chloro-7-(4-chloroheptyl)-2,3-dihydro-1-benzofuran
PubChem CID113403748
Molecular FormulaC15H20Cl2O
Molecular Weight287.23 g/mol
Exact Mass286.09
IUPAC Name5-chloro-7-(4-chloroheptyl)-2,3-dihydro-1-benzofuran
SMILESCCCC(Cl)CCCc1cc(Cl)cc2c1OCC2
InChIInChI=1S/C15H20Cl2O/c1-2-4-13(16)6-3-5-11-9-14(17)10-12-7-8-18-15(11)12/h9-10,13H,2-8H2,1H3
InChIKeyPKSGWRIDSRNZMO-UHFFFAOYSA-N
XLogP5.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.23
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-7-(2-chloropropyl)-2,3-dihydro-1-benzofuran
CID 126973912
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)octan-2-amine
CID 105031486
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-ethyl-N-methylheptan-2-amine
CID 105031448
[1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-ethylheptan-2-yl]hydrazine
CID 105332421
N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]hex-1-yn-3-amine
CID 106230137
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)decan-2-one
CID 115796413
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-4-propoxybutan-2-ol
CID 105123648
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)hexan-1-amine
CID 104545260
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-propylbutan-2-amine
CID 113403548
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-propoxypropan-2-ol
CID 113403524
3-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methoxybutan-1-amine
CID 106242783
7-(1-bromo-2-methylpentyl)-5-chloro-2,3-dihydro-1-benzofuran
CID 104544057

Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-(4-chloroheptyl)-2,3-dihydro-1-benzofuran?
The IUPAC name of 5-chloro-7-(4-chloroheptyl)-2,3-dihydro-1-benzofuran (CID 113403748) is 5-chloro-7-(4-chloroheptyl)-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 5-chloro-7-(4-chloroheptyl)-2,3-dihydro-1-benzofuran?
The canonical SMILES for 5-chloro-7-(4-chloroheptyl)-2,3-dihydro-1-benzofuran is CCCC(Cl)CCCc1cc(Cl)cc2c1OCC2.
What is the InChIKey of 5-chloro-7-(4-chloroheptyl)-2,3-dihydro-1-benzofuran?
The InChIKey is PKSGWRIDSRNZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Cl2O/c1-2-4-13(16)6-3-5-11-9-14(17)10-12-7-8-18-15(11)12/h9-10,13H,2-8H2,1H3.
What are the key properties of 5-chloro-7-(4-chloroheptyl)-2,3-dihydro-1-benzofuran?
5-chloro-7-(4-chloroheptyl)-2,3-dihydro-1-benzofuran has a molecular weight of 287.23 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-(4-chloroheptyl)-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 113403748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).