5-(1-chloroheptyl)-2-methyl-2,3-dihydro-1-benzofuran

C16H23ClO — CID 114753527

IUPAC5-(1-chloroheptyl)-2-methyl-2,3-dihydro-1-benzofuran
SMILESCCCCCCC(Cl)c1ccc2c(c1)CC(C)O2
InChIInChI=1S/C16H23ClO/c1-3-4-5-6-7-15(17)13-8-9-16-14(11-13)10-12(2)18-16/h8-9,11-12,15H,3-7,10H2,1-2H3
InChIKeyGQCAOPIEHGBFGE-UHFFFAOYSA-N
MW266.81 g/mol
LogP5.26
Rot. Bonds6

About 5-(1-chloroheptyl)-2-methyl-2,3-dihydro-1-benzofuran

5-(1-chloroheptyl)-2-methyl-2,3-dihydro-1-benzofuran (PubChem CID 114753527) has the molecular formula C16H23ClO and a molecular weight of 266.81 g/mol. Its IUPAC name is 5-(1-chloroheptyl)-2-methyl-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name5-(1-chloroheptyl)-2-methyl-2,3-dihydro-1-benzofuran
PubChem CID114753527
Molecular FormulaC16H23ClO
Molecular Weight266.81 g/mol
Exact Mass266.14
IUPAC Name5-(1-chloroheptyl)-2-methyl-2,3-dihydro-1-benzofuran
SMILESCCCCCCC(Cl)c1ccc2c(c1)CC(C)O2
InChIInChI=1S/C16H23ClO/c1-3-4-5-6-7-15(17)13-8-9-16-14(11-13)10-12(2)18-16/h8-9,11-12,15H,3-7,10H2,1-2H3
InChIKeyGQCAOPIEHGBFGE-UHFFFAOYSA-N
XLogP5.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.81
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-(1-bromodecyl)-2-methyl-2,3-dihydro-1-benzofuran
CID 65428516
1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)pentan-1-amine
CID 43297168
5-(1-chloro-2-ethylhexyl)-2-methyl-2,3-dihydro-1-benzofuran
CID 63436804
5-(1-bromobutyl)-2-methyl-2,3-dihydro-1-benzofuran
CID 63443124
5-(1-chlorooctyl)-2,2-dimethyl-3H-1-benzofuran
CID 63447838
2-ethyl-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)hexan-1-amine
CID 43297172
5-(1-bromo-2-methylpentyl)-2-methyl-2,3-dihydro-1-benzofuran
CID 55199936
2-methyl-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)pentan-1-ol
CID 61082441
(1R)-1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]propan-1-amine
CID 42129700
(1R)-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)propan-1-ol
CID 82758743
5-(1-chloropentyl)-2,3-dihydro-1-benzofuran
CID 61086357
N,2-diethyl-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)butan-1-amine
CID 43493507

Frequently Asked Questions

What is the IUPAC name of 5-(1-chloroheptyl)-2-methyl-2,3-dihydro-1-benzofuran?
The IUPAC name of 5-(1-chloroheptyl)-2-methyl-2,3-dihydro-1-benzofuran (CID 114753527) is 5-(1-chloroheptyl)-2-methyl-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 5-(1-chloroheptyl)-2-methyl-2,3-dihydro-1-benzofuran?
The canonical SMILES for 5-(1-chloroheptyl)-2-methyl-2,3-dihydro-1-benzofuran is CCCCCCC(Cl)c1ccc2c(c1)CC(C)O2.
What is the InChIKey of 5-(1-chloroheptyl)-2-methyl-2,3-dihydro-1-benzofuran?
The InChIKey is GQCAOPIEHGBFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClO/c1-3-4-5-6-7-15(17)13-8-9-16-14(11-13)10-12(2)18-16/h8-9,11-12,15H,3-7,10H2,1-2H3.
What are the key properties of 5-(1-chloroheptyl)-2-methyl-2,3-dihydro-1-benzofuran?
5-(1-chloroheptyl)-2-methyl-2,3-dihydro-1-benzofuran has a molecular weight of 266.81 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroheptyl)-2-methyl-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 114753527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).