2-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-5-methyl-2,3-dihydro-1-benzofuran

C18H24Cl2O — CID 115927181

IUPAC2-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-5-methyl-2,3-dihydro-1-benzofuran
SMILESCc1ccc2c(c1)CC(CC(CCl)(CCl)C1CCCC1)O2
InChIInChI=1S/C18H24Cl2O/c1-13-6-7-17-14(8-13)9-16(21-17)10-18(11-19,12-20)15-4-2-3-5-15/h6-8,15-16H,2-5,9-12H2,1H3
InChIKeyPOAULYBZCSDVAO-UHFFFAOYSA-N
MW327.29 g/mol
LogP5.34
Rot. Bonds5

About 2-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-5-methyl-2,3-dihydro-1-benzofuran

2-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-5-methyl-2,3-dihydro-1-benzofuran (PubChem CID 115927181) has the molecular formula C18H24Cl2O and a molecular weight of 327.29 g/mol. Its IUPAC name is 2-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-5-methyl-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name2-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-5-methyl-2,3-dihydro-1-benzofuran
PubChem CID115927181
Molecular FormulaC18H24Cl2O
Molecular Weight327.29 g/mol
Exact Mass326.12
IUPAC Name2-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-5-methyl-2,3-dihydro-1-benzofuran
SMILESCc1ccc2c(c1)CC(CC(CCl)(CCl)C1CCCC1)O2
InChIInChI=1S/C18H24Cl2O/c1-13-6-7-17-14(8-13)9-16(21-17)10-18(11-19,12-20)15-4-2-3-5-15/h6-8,15-16H,2-5,9-12H2,1H3
InChIKeyPOAULYBZCSDVAO-UHFFFAOYSA-N
XLogP5.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.29
LogP ≤ 55.34
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

2,3-dimethyl-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-N-propan-2-ylbutan-1-amine
CID 83150962
1-chloro-2-(chloromethyl)-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]butan-2-amine
CID 107867024
N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]cyclopentanamine
CID 66360179
2-[2,2-bis(bromomethyl)butyl]-5-methyl-2,3-dihydro-1-benzofuran
CID 79455391
2-ethyl-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]butan-1-ol
CID 66393519
2-[(2-chlorocyclopentyl)methyl]-5-methyl-2,3-dihydro-1-benzofuran
CID 66360655
2-[2-(bromomethyl)-2-methylbutyl]-5-methyl-2,3-dihydro-1-benzofuran
CID 66393523
N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]cyclobutanamine
CID 66360582
3-ethyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-3-amine
CID 66361361
N-ethyl-2,2-dimethyl-3-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)propan-1-amine
CID 66361837
2-methyl-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-1-ol
CID 66393326
2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidine
CID 66362602

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-5-methyl-2,3-dihydro-1-benzofuran?
The IUPAC name of 2-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-5-methyl-2,3-dihydro-1-benzofuran (CID 115927181) is 2-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-5-methyl-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 2-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-5-methyl-2,3-dihydro-1-benzofuran?
The canonical SMILES for 2-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-5-methyl-2,3-dihydro-1-benzofuran is Cc1ccc2c(c1)CC(CC(CCl)(CCl)C1CCCC1)O2.
What is the InChIKey of 2-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-5-methyl-2,3-dihydro-1-benzofuran?
The InChIKey is POAULYBZCSDVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24Cl2O/c1-13-6-7-17-14(8-13)9-16(21-17)10-18(11-19,12-20)15-4-2-3-5-15/h6-8,15-16H,2-5,9-12H2,1H3.
What are the key properties of 2-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-5-methyl-2,3-dihydro-1-benzofuran?
2-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-5-methyl-2,3-dihydro-1-benzofuran has a molecular weight of 327.29 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-5-methyl-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 115927181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).