3-(chloromethyl)-2-cyclopropyl-3-[(3,4-dimethylphenyl)methyl]oxolane

C17H23ClO — CID 104510563

IUPAC3-(chloromethyl)-2-cyclopropyl-3-[(3,4-dimethylphenyl)methyl]oxolane
SMILESCc1ccc(CC2(CCl)CCOC2C2CC2)cc1C
InChIInChI=1S/C17H23ClO/c1-12-3-4-14(9-13(12)2)10-17(11-18)7-8-19-16(17)15-5-6-15/h3-4,9,15-16H,5-8,10-11H2,1-2H3
InChIKeyDOFABRLNZQIDPA-UHFFFAOYSA-N
MW278.82 g/mol
LogP4.27
Rot. Bonds4

About 3-(chloromethyl)-2-cyclopropyl-3-[(3,4-dimethylphenyl)methyl]oxolane

3-(chloromethyl)-2-cyclopropyl-3-[(3,4-dimethylphenyl)methyl]oxolane (PubChem CID 104510563) has the molecular formula C17H23ClO and a molecular weight of 278.82 g/mol. Its IUPAC name is 3-(chloromethyl)-2-cyclopropyl-3-[(3,4-dimethylphenyl)methyl]oxolane.

Molecular Properties

Compound Name3-(chloromethyl)-2-cyclopropyl-3-[(3,4-dimethylphenyl)methyl]oxolane
PubChem CID104510563
Molecular FormulaC17H23ClO
Molecular Weight278.82 g/mol
Exact Mass278.14
IUPAC Name3-(chloromethyl)-2-cyclopropyl-3-[(3,4-dimethylphenyl)methyl]oxolane
SMILESCc1ccc(CC2(CCl)CCOC2C2CC2)cc1C
InChIInChI=1S/C17H23ClO/c1-12-3-4-14(9-13(12)2)10-17(11-18)7-8-19-16(17)15-5-6-15/h3-4,9,15-16H,5-8,10-11H2,1-2H3
InChIKeyDOFABRLNZQIDPA-UHFFFAOYSA-N
XLogP4.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.82
LogP ≤ 54.27
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

4-[[3-(chloromethyl)-2-cyclopropyloxolan-3-yl]methyl]-1-ethylpyrazole
CID 113420937
[2-cyclopropyl-3-[(3,4-difluorophenyl)methyl]oxolan-3-yl]methanamine
CID 104509406
3-(chloromethyl)-2-cyclopropyl-3-(phenylmethoxymethyl)oxolane
CID 102941014
[3-[(3-bromophenyl)methyl]-2-cyclopropyloxolan-3-yl]methanamine
CID 113420831
[2-cyclopropyl-3-[(3-fluorophenyl)methyl]oxolan-3-yl]methanamine
CID 104509409
[3-[(2-chloro-4-methylphenyl)methyl]-2-cyclopropyloxolan-3-yl]methanamine
CID 106869658
N-[[3-[(4-bromophenyl)methyl]-2-cyclopropyloxolan-3-yl]methyl]cyclopropanamine
CID 104509960
2-cyclopropyl-3-[(5-fluoro-2-methylphenyl)methyl]oxolan-3-amine
CID 105375834
3-[(4-tert-butylphenyl)methyl]-3-(chloromethyl)-2-methyloxolane
CID 114535815
3-(chloromethyl)-2-cyclopropyl-3-(2-methoxypropyl)oxolane
CID 104510590
1-[3-[(4-chloro-2-fluorophenyl)methyl]-2-cyclopropyloxolan-3-yl]-N-methylmethanamine
CID 114858962
[3-[(2-bromo-4-fluorophenyl)methyl]-2-cyclopropyloxolan-3-yl]methanol
CID 104510390

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-2-cyclopropyl-3-[(3,4-dimethylphenyl)methyl]oxolane?
The IUPAC name of 3-(chloromethyl)-2-cyclopropyl-3-[(3,4-dimethylphenyl)methyl]oxolane (CID 104510563) is 3-(chloromethyl)-2-cyclopropyl-3-[(3,4-dimethylphenyl)methyl]oxolane.
What is the SMILES notation for 3-(chloromethyl)-2-cyclopropyl-3-[(3,4-dimethylphenyl)methyl]oxolane?
The canonical SMILES for 3-(chloromethyl)-2-cyclopropyl-3-[(3,4-dimethylphenyl)methyl]oxolane is Cc1ccc(CC2(CCl)CCOC2C2CC2)cc1C.
What is the InChIKey of 3-(chloromethyl)-2-cyclopropyl-3-[(3,4-dimethylphenyl)methyl]oxolane?
The InChIKey is DOFABRLNZQIDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClO/c1-12-3-4-14(9-13(12)2)10-17(11-18)7-8-19-16(17)15-5-6-15/h3-4,9,15-16H,5-8,10-11H2,1-2H3.
What are the key properties of 3-(chloromethyl)-2-cyclopropyl-3-[(3,4-dimethylphenyl)methyl]oxolane?
3-(chloromethyl)-2-cyclopropyl-3-[(3,4-dimethylphenyl)methyl]oxolane has a molecular weight of 278.82 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-2-cyclopropyl-3-[(3,4-dimethylphenyl)methyl]oxolane is sourced from PubChem (CID 104510563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).