3-(4-ethoxyphenyl)-6,7-dimethoxy-1-(trichloromethyl)-1H-isochromene

C20H19Cl3O4 — CID 2865752

IUPAC3-(4-ethoxyphenyl)-6,7-dimethoxy-1-(trichloromethyl)-1H-isochromene
SMILESCCOc1ccc(C2=Cc3cc(OC)c(OC)cc3C(C(Cl)(Cl)Cl)O2)cc1
InChIInChI=1S/C20H19Cl3O4/c1-4-26-14-7-5-12(6-8-14)16-9-13-10-17(24-2)18(25-3)11-15(13)19(27-16)20(21,22)23/h5-11,19H,4H2,1-3H3
InChIKeyFCBORSFOJOYKLE-UHFFFAOYSA-N
MW429.73 g/mol
LogP6.04
Rot. Bonds5

About 3-(4-ethoxyphenyl)-6,7-dimethoxy-1-(trichloromethyl)-1H-isochromene

3-(4-ethoxyphenyl)-6,7-dimethoxy-1-(trichloromethyl)-1H-isochromene (PubChem CID 2865752) has the molecular formula C20H19Cl3O4 and a molecular weight of 429.73 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-6,7-dimethoxy-1-(trichloromethyl)-1H-isochromene.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-6,7-dimethoxy-1-(trichloromethyl)-1H-isochromene
PubChem CID2865752
Molecular FormulaC20H19Cl3O4
Molecular Weight429.73 g/mol
Exact Mass428.03
IUPAC Name3-(4-ethoxyphenyl)-6,7-dimethoxy-1-(trichloromethyl)-1H-isochromene
SMILESCCOc1ccc(C2=Cc3cc(OC)c(OC)cc3C(C(Cl)(Cl)Cl)O2)cc1
InChIInChI=1S/C20H19Cl3O4/c1-4-26-14-7-5-12(6-8-14)16-9-13-10-17(24-2)18(25-3)11-15(13)19(27-16)20(21,22)23/h5-11,19H,4H2,1-3H3
InChIKeyFCBORSFOJOYKLE-UHFFFAOYSA-N
XLogP6.04
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.73
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-ethoxyphenyl)-6,7-dimethoxy-1-methylisochromen-1-yl]acetic acid
CID 15548266
1-ethyl-6,7-dimethoxy-1-methyl-3-(4-propoxyphenyl)isochromene
CID 132777790
3-chloro-4-(3,4-dimethoxyphenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110583733
[3-(4-ethoxyphenyl)-4-methoxyphenyl]methanol
CID 94272407
3-(3,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)propanoic acid
CID 82140602
3-(4-ethoxyphenyl)-7-methoxy-2H-chromene
CID 54751719
(3,4-dimethoxyphenyl)-(4-ethoxyphenyl)methanone
CID 14297393
(1R)-1-(4-ethoxyphenyl)-6,7-dimethoxy-2,4-dihydro-1H-isoquinolin-3-one
CID 2315649
4-[chloro-(4-ethoxyphenyl)methyl]-1,2-dimethoxybenzene
CID 61082919
1-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)-4-ethylsulfanylpyrrole-2,5-dione
CID 110547802
(4-ethoxy-2-methoxyphenyl) formate
CID 54118275
3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 2877150

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-6,7-dimethoxy-1-(trichloromethyl)-1H-isochromene?
The IUPAC name of 3-(4-ethoxyphenyl)-6,7-dimethoxy-1-(trichloromethyl)-1H-isochromene (CID 2865752) is 3-(4-ethoxyphenyl)-6,7-dimethoxy-1-(trichloromethyl)-1H-isochromene.
What is the SMILES notation for 3-(4-ethoxyphenyl)-6,7-dimethoxy-1-(trichloromethyl)-1H-isochromene?
The canonical SMILES for 3-(4-ethoxyphenyl)-6,7-dimethoxy-1-(trichloromethyl)-1H-isochromene is CCOc1ccc(C2=Cc3cc(OC)c(OC)cc3C(C(Cl)(Cl)Cl)O2)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-6,7-dimethoxy-1-(trichloromethyl)-1H-isochromene?
The InChIKey is FCBORSFOJOYKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl3O4/c1-4-26-14-7-5-12(6-8-14)16-9-13-10-17(24-2)18(25-3)11-15(13)19(27-16)20(21,22)23/h5-11,19H,4H2,1-3H3.
What are the key properties of 3-(4-ethoxyphenyl)-6,7-dimethoxy-1-(trichloromethyl)-1H-isochromene?
3-(4-ethoxyphenyl)-6,7-dimethoxy-1-(trichloromethyl)-1H-isochromene has a molecular weight of 429.73 g/mol, XLogP of 6.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-6,7-dimethoxy-1-(trichloromethyl)-1H-isochromene is sourced from PubChem (CID 2865752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).