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

C16H15ClO3 — CID 63017209

IUPAC5-[1-chloro-2-(2-methoxyphenyl)ethyl]-1,3-benzodioxole
SMILESCOc1ccccc1CC(Cl)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H15ClO3/c1-18-14-5-3-2-4-12(14)8-13(17)11-6-7-15-16(9-11)20-10-19-15/h2-7,9,13H,8,10H2,1H3
InChIKeyITLVSKWWQULCAX-UHFFFAOYSA-N
MW290.75 g/mol
LogP3.95
Rot. Bonds4

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

5-[1-chloro-2-(2-methoxyphenyl)ethyl]-1,3-benzodioxole (PubChem CID 63017209) has the molecular formula C16H15ClO3 and a molecular weight of 290.75 g/mol. Its IUPAC name is 5-[1-chloro-2-(2-methoxyphenyl)ethyl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-[1-chloro-2-(2-methoxyphenyl)ethyl]-1,3-benzodioxole
PubChem CID63017209
Molecular FormulaC16H15ClO3
Molecular Weight290.75 g/mol
Exact Mass290.07
IUPAC Name5-[1-chloro-2-(2-methoxyphenyl)ethyl]-1,3-benzodioxole
SMILESCOc1ccccc1CC(Cl)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H15ClO3/c1-18-14-5-3-2-4-12(14)8-13(17)11-6-7-15-16(9-11)20-10-19-15/h2-7,9,13H,8,10H2,1H3
InChIKeyITLVSKWWQULCAX-UHFFFAOYSA-N
XLogP3.95
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[1-chloro-2-(2-methoxyphenyl)ethyl]-1-fluoro-2-methylbenzene
CID 63543003
5-[1-chloro-2-(2-methoxyphenyl)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 61084951
1-[1-chloro-2-(2-methoxyphenyl)ethyl]-3-(trifluoromethyl)benzene
CID 63543176
5-[1-chloro-2-(4-chlorophenyl)ethyl]-1,3-benzodioxole
CID 55222555
5-[1-chloro-2-(2-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine
CID 63018528
(2S)-2-(1,3-benzodioxol-5-yl)-2-[(2,3-dimethoxyphenyl)methyl-methylamino]ethanol
CID 10904084
1-[1-chloro-2-(2-methoxyphenyl)ethyl]-3-propoxybenzene
CID 63543351
5-[(1S)-1-(2-methoxyphenyl)-5-phenylpentyl]-1,3-benzodioxole
CID 167679878
2-[1-chloro-2-(2-methoxyphenyl)ethyl]-1-benzofuran
CID 63542473
4-[1,3-benzodioxol-5-yl-(2-methoxyphenyl)methyl]morpholine
CID 135368630
(2S)-2-(1,3-benzodioxol-5-yl)-2-methoxyethanol
CID 102028593
4-chloro-1-[1-chloro-2-(2-methoxyphenyl)ethyl]-2-methoxybenzene
CID 63542835

Frequently Asked Questions

What is the IUPAC name of 5-[1-chloro-2-(2-methoxyphenyl)ethyl]-1,3-benzodioxole?
The IUPAC name of 5-[1-chloro-2-(2-methoxyphenyl)ethyl]-1,3-benzodioxole (CID 63017209) is 5-[1-chloro-2-(2-methoxyphenyl)ethyl]-1,3-benzodioxole.
What is the SMILES notation for 5-[1-chloro-2-(2-methoxyphenyl)ethyl]-1,3-benzodioxole?
The canonical SMILES for 5-[1-chloro-2-(2-methoxyphenyl)ethyl]-1,3-benzodioxole is COc1ccccc1CC(Cl)c1ccc2c(c1)OCO2.
What is the InChIKey of 5-[1-chloro-2-(2-methoxyphenyl)ethyl]-1,3-benzodioxole?
The InChIKey is ITLVSKWWQULCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO3/c1-18-14-5-3-2-4-12(14)8-13(17)11-6-7-15-16(9-11)20-10-19-15/h2-7,9,13H,8,10H2,1H3.
What are the key properties of 5-[1-chloro-2-(2-methoxyphenyl)ethyl]-1,3-benzodioxole?
5-[1-chloro-2-(2-methoxyphenyl)ethyl]-1,3-benzodioxole has a molecular weight of 290.75 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-chloro-2-(2-methoxyphenyl)ethyl]-1,3-benzodioxole is sourced from PubChem (CID 63017209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).