5-[1-chloro-2-(4-chlorophenyl)ethyl]-1,3-benzodioxole

C15H12Cl2O2 — CID 55222555

IUPAC5-[1-chloro-2-(4-chlorophenyl)ethyl]-1,3-benzodioxole
SMILESClc1ccc(CC(Cl)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C15H12Cl2O2/c16-12-4-1-10(2-5-12)7-13(17)11-3-6-14-15(8-11)19-9-18-14/h1-6,8,13H,7,9H2
InChIKeyBEIUZSDJMUCTBV-UHFFFAOYSA-N
MW295.17 g/mol
LogP4.59
Rot. Bonds3

About 5-[1-chloro-2-(4-chlorophenyl)ethyl]-1,3-benzodioxole

5-[1-chloro-2-(4-chlorophenyl)ethyl]-1,3-benzodioxole (PubChem CID 55222555) has the molecular formula C15H12Cl2O2 and a molecular weight of 295.17 g/mol. Its IUPAC name is 5-[1-chloro-2-(4-chlorophenyl)ethyl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-[1-chloro-2-(4-chlorophenyl)ethyl]-1,3-benzodioxole
PubChem CID55222555
Molecular FormulaC15H12Cl2O2
Molecular Weight295.17 g/mol
Exact Mass294.02
IUPAC Name5-[1-chloro-2-(4-chlorophenyl)ethyl]-1,3-benzodioxole
SMILESClc1ccc(CC(Cl)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C15H12Cl2O2/c16-12-4-1-10(2-5-12)7-13(17)11-3-6-14-15(8-11)19-9-18-14/h1-6,8,13H,7,9H2
InChIKeyBEIUZSDJMUCTBV-UHFFFAOYSA-N
XLogP4.59
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.17
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)propanoic acid
CID 82139345
6-[1-chloro-2-(4-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine
CID 63433566
1-chloro-4-[1-chloro-2-(4-chlorophenyl)ethyl]benzene
CID 529342
4-[2-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pyridine
CID 66461797
1-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)-N-methylmethanamine
CID 43481461
5-[1-chloro-2-(2-methoxyphenyl)ethyl]-1,3-benzodioxole
CID 63017209
1-(1,3-benzodioxol-5-yl)-N-methyl-2-(4-methylphenyl)ethanamine
CID 61064188
3-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-3-phenylpropan-1-amine
CID 2921730
6-bromo-7-[1-chloro-2-(4-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine
CID 63433024
2-(1,3-benzodioxol-5-yl)-3-(3-chlorophenyl)propanoic acid
CID 82139562
5-[(1S)-2-(1,3-benzodioxol-5-yl)-1-phenylethyl]-1,3-benzodioxole
CID 154709114
3-[1-(1,3-benzodioxol-5-yl)ethyl]-1-[(4-chlorophenyl)methyl]-1-methylurea
CID 51326047

Frequently Asked Questions

What is the IUPAC name of 5-[1-chloro-2-(4-chlorophenyl)ethyl]-1,3-benzodioxole?
The IUPAC name of 5-[1-chloro-2-(4-chlorophenyl)ethyl]-1,3-benzodioxole (CID 55222555) is 5-[1-chloro-2-(4-chlorophenyl)ethyl]-1,3-benzodioxole.
What is the SMILES notation for 5-[1-chloro-2-(4-chlorophenyl)ethyl]-1,3-benzodioxole?
The canonical SMILES for 5-[1-chloro-2-(4-chlorophenyl)ethyl]-1,3-benzodioxole is Clc1ccc(CC(Cl)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 5-[1-chloro-2-(4-chlorophenyl)ethyl]-1,3-benzodioxole?
The InChIKey is BEIUZSDJMUCTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2O2/c16-12-4-1-10(2-5-12)7-13(17)11-3-6-14-15(8-11)19-9-18-14/h1-6,8,13H,7,9H2.
What are the key properties of 5-[1-chloro-2-(4-chlorophenyl)ethyl]-1,3-benzodioxole?
5-[1-chloro-2-(4-chlorophenyl)ethyl]-1,3-benzodioxole has a molecular weight of 295.17 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-chloro-2-(4-chlorophenyl)ethyl]-1,3-benzodioxole is sourced from PubChem (CID 55222555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).