1-(2-chloroethyl)-6-ethoxy-3,4-dihydro-1H-isochromene

C13H17ClO2 — CID 20522769

IUPAC1-(2-chloroethyl)-6-ethoxy-3,4-dihydro-1H-isochromene
SMILESCCOc1ccc2c(c1)CCOC2CCCl
InChIInChI=1S/C13H17ClO2/c1-2-15-11-3-4-12-10(9-11)6-8-16-13(12)5-7-14/h3-4,9,13H,2,5-8H2,1H3
InChIKeyCMCWLYPYAUERKR-UHFFFAOYSA-N
MW240.73 g/mol
LogP3.33
Rot. Bonds4

About 1-(2-chloroethyl)-6-ethoxy-3,4-dihydro-1H-isochromene

1-(2-chloroethyl)-6-ethoxy-3,4-dihydro-1H-isochromene (PubChem CID 20522769) has the molecular formula C13H17ClO2 and a molecular weight of 240.73 g/mol. Its IUPAC name is 1-(2-chloroethyl)-6-ethoxy-3,4-dihydro-1H-isochromene.

Molecular Properties

Compound Name1-(2-chloroethyl)-6-ethoxy-3,4-dihydro-1H-isochromene
PubChem CID20522769
Molecular FormulaC13H17ClO2
Molecular Weight240.73 g/mol
Exact Mass240.09
IUPAC Name1-(2-chloroethyl)-6-ethoxy-3,4-dihydro-1H-isochromene
SMILESCCOc1ccc2c(c1)CCOC2CCCl
InChIInChI=1S/C13H17ClO2/c1-2-15-11-3-4-12-10(9-11)6-8-16-13(12)5-7-14/h3-4,9,13H,2,5-8H2,1H3
InChIKeyCMCWLYPYAUERKR-UHFFFAOYSA-N
XLogP3.33
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 53.33
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-(6-bromo-3,4-dihydro-1H-isochromen-1-yl)-1-(4-ethoxyphenyl)ethanone
CID 57284335
1-chloro-6-ethoxy-1,2,3,4-tetrahydroisoquinoline
CID 164664996
(1S)-5-ethoxy-2,3-dihydro-1H-inden-1-amine;hydrochloride
CID 70817218
2-[(1S)-1-[2-[4-(4-ethoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-yl]-N-methylacetamide
CID 139807671
5-ethoxy-2,3-dihydro-1H-inden-2-amine
CID 90944154
1-ethyl-3,4-dihydro-1H-isochromene-6-carbonitrile
CID 91095644
(4R)-7-ethoxy-3,4-dihydro-1H-isochromen-4-amine
CID 131221796
2-(3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine
CID 14141276
5-ethoxy-2-methyl-2,3-dihydro-1H-indole
CID 21441430
(1S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-dihydro-1H-isochromen-6-amine
CID 69307840
1-(2-chloroethyl)-6,7-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepine
CID 54555454
6-ethoxy-1-[4-(2-methylpropoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline
CID 4690847

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-6-ethoxy-3,4-dihydro-1H-isochromene?
The IUPAC name of 1-(2-chloroethyl)-6-ethoxy-3,4-dihydro-1H-isochromene (CID 20522769) is 1-(2-chloroethyl)-6-ethoxy-3,4-dihydro-1H-isochromene.
What is the SMILES notation for 1-(2-chloroethyl)-6-ethoxy-3,4-dihydro-1H-isochromene?
The canonical SMILES for 1-(2-chloroethyl)-6-ethoxy-3,4-dihydro-1H-isochromene is CCOc1ccc2c(c1)CCOC2CCCl.
What is the InChIKey of 1-(2-chloroethyl)-6-ethoxy-3,4-dihydro-1H-isochromene?
The InChIKey is CMCWLYPYAUERKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2/c1-2-15-11-3-4-12-10(9-11)6-8-16-13(12)5-7-14/h3-4,9,13H,2,5-8H2,1H3.
What are the key properties of 1-(2-chloroethyl)-6-ethoxy-3,4-dihydro-1H-isochromene?
1-(2-chloroethyl)-6-ethoxy-3,4-dihydro-1H-isochromene has a molecular weight of 240.73 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-6-ethoxy-3,4-dihydro-1H-isochromene is sourced from PubChem (CID 20522769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).