5-[1-chloro-2-(2-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine

C17H17ClO3 — CID 63018528

IUPAC5-[1-chloro-2-(2-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine
SMILESCOc1ccccc1CC(Cl)c1cccc2c1OCCO2
InChIInChI=1S/C17H17ClO3/c1-19-15-7-3-2-5-12(15)11-14(18)13-6-4-8-16-17(13)21-10-9-20-16/h2-8,14H,9-11H2,1H3
InChIKeyZNQVUTMIUQUBHD-UHFFFAOYSA-N
MW304.77 g/mol
LogP3.99
Rot. Bonds4

About 5-[1-chloro-2-(2-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine

5-[1-chloro-2-(2-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 63018528) has the molecular formula C17H17ClO3 and a molecular weight of 304.77 g/mol. Its IUPAC name is 5-[1-chloro-2-(2-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name5-[1-chloro-2-(2-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID63018528
Molecular FormulaC17H17ClO3
Molecular Weight304.77 g/mol
Exact Mass304.09
IUPAC Name5-[1-chloro-2-(2-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine
SMILESCOc1ccccc1CC(Cl)c1cccc2c1OCCO2
InChIInChI=1S/C17H17ClO3/c1-19-15-7-3-2-5-12(15)11-14(18)13-6-4-8-16-17(13)21-10-9-20-16/h2-8,14H,9-11H2,1H3
InChIKeyZNQVUTMIUQUBHD-UHFFFAOYSA-N
XLogP3.99
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.77
LogP ≤ 53.99
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

5-[1-chloro-2-(2-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine
CID 63544403
1-[1-chloro-2-(2-methoxyphenyl)ethyl]-2,3-dimethylbenzene
CID 63542139
1-bromo-2-[1-chloro-2-(2-methoxyphenyl)ethyl]benzene
CID 63543875
5-[1-chloro-2-(2-methoxyphenyl)ethyl]-1,3-benzodioxole
CID 63017209
4-chloro-1-[1-chloro-2-(2-methoxyphenyl)ethyl]-2-methoxybenzene
CID 63542835
(1S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-1-(2-methoxyphenyl)ethanol
CID 95579602
1-[1-chloro-2-(2-methylphenyl)ethyl]-2,3-dimethoxybenzene
CID 63016287
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-fluoro-2-methoxyaniline
CID 61036848
3-[1-chloro-2-(2-methoxyphenyl)ethyl]-1-benzothiophene
CID 63433316
N-[(2-chlorophenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]ethanamine
CID 105099624
(1R)-1,2-bis(2-methoxyphenyl)ethanamine
CID 40618713
(1S)-1,2-bis(2-methoxyphenyl)ethanamine
CID 36689288

Frequently Asked Questions

What is the IUPAC name of 5-[1-chloro-2-(2-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 5-[1-chloro-2-(2-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine (CID 63018528) is 5-[1-chloro-2-(2-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 5-[1-chloro-2-(2-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 5-[1-chloro-2-(2-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine is COc1ccccc1CC(Cl)c1cccc2c1OCCO2.
What is the InChIKey of 5-[1-chloro-2-(2-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is ZNQVUTMIUQUBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO3/c1-19-15-7-3-2-5-12(15)11-14(18)13-6-4-8-16-17(13)21-10-9-20-16/h2-8,14H,9-11H2,1H3.
What are the key properties of 5-[1-chloro-2-(2-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine?
5-[1-chloro-2-(2-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 304.77 g/mol, XLogP of 3.99, 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]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 63018528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).