3-(2,4-dimethoxyphenyl)-6,7-dimethoxy-1-(trichloromethyl)-1H-isochromene

C20H19Cl3O5 — CID 2865367

IUPAC3-(2,4-dimethoxyphenyl)-6,7-dimethoxy-1-(trichloromethyl)-1H-isochromene
SMILESCOc1ccc(C2=Cc3cc(OC)c(OC)cc3C(C(Cl)(Cl)Cl)O2)c(OC)c1
InChIInChI=1S/C20H19Cl3O5/c1-24-12-5-6-13(15(9-12)25-2)16-7-11-8-17(26-3)18(27-4)10-14(11)19(28-16)20(21,22)23/h5-10,19H,1-4H3
InChIKeyIFKZVLAQFBAJFZ-UHFFFAOYSA-N
MW445.73 g/mol
LogP5.66
Rot. Bonds5

About 3-(2,4-dimethoxyphenyl)-6,7-dimethoxy-1-(trichloromethyl)-1H-isochromene

3-(2,4-dimethoxyphenyl)-6,7-dimethoxy-1-(trichloromethyl)-1H-isochromene (PubChem CID 2865367) has the molecular formula C20H19Cl3O5 and a molecular weight of 445.73 g/mol. Its IUPAC name is 3-(2,4-dimethoxyphenyl)-6,7-dimethoxy-1-(trichloromethyl)-1H-isochromene.

Molecular Properties

Compound Name3-(2,4-dimethoxyphenyl)-6,7-dimethoxy-1-(trichloromethyl)-1H-isochromene
PubChem CID2865367
Molecular FormulaC20H19Cl3O5
Molecular Weight445.73 g/mol
Exact Mass444.03
IUPAC Name3-(2,4-dimethoxyphenyl)-6,7-dimethoxy-1-(trichloromethyl)-1H-isochromene
SMILESCOc1ccc(C2=Cc3cc(OC)c(OC)cc3C(C(Cl)(Cl)Cl)O2)c(OC)c1
InChIInChI=1S/C20H19Cl3O5/c1-24-12-5-6-13(15(9-12)25-2)16-7-11-8-17(26-3)18(27-4)10-14(11)19(28-16)20(21,22)23/h5-10,19H,1-4H3
InChIKeyIFKZVLAQFBAJFZ-UHFFFAOYSA-N
XLogP5.66
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.73
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Schisandrin A
CID 155256
3,4-Dimethyl-2,5-bis(3,4,5-trimethoxyphenyl)oxolane
CID 4485701
2,3,4,4'-Tetramethoxy-1,1'-biphenyl
CID 165441
(2R,3R,4R,5R)-3,4-Dimethyl-2,5-bis(3,4,5-trimethoxyphenyl)tetrahydrofuran
CID 10048436
(2R,5R)-2,5-bis(3,4,5-trimethoxyphenyl)oxolane
CID 6917920
2-(2,3,4-trimethoxyphenyl)-1H-indene
CID 23627032
1,2-Dihydro-3-(2,3,4-trimethoxyphenyl)naphthalene
CID 44424402
(1E,2S)-6-methoxy-1-[(3,4,5-trimethoxyphenyl)methylidene]-3,4-dihydro-2H-naphthalen-2-ol
CID 118732755
(S)-5-Allyl-1,3-dimethoxy-2-((1-(3,4,5-trimethoxyphenyl)propan-2-yl)oxy)benzene
CID 91734155
Deoxyschizandrin
CID 43595
Virolongin B
CID 153910
4-Methoxyhomopterocarpin
CID 44257458

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxyphenyl)-6,7-dimethoxy-1-(trichloromethyl)-1H-isochromene?
The IUPAC name of 3-(2,4-dimethoxyphenyl)-6,7-dimethoxy-1-(trichloromethyl)-1H-isochromene (CID 2865367) is 3-(2,4-dimethoxyphenyl)-6,7-dimethoxy-1-(trichloromethyl)-1H-isochromene.
What is the SMILES notation for 3-(2,4-dimethoxyphenyl)-6,7-dimethoxy-1-(trichloromethyl)-1H-isochromene?
The canonical SMILES for 3-(2,4-dimethoxyphenyl)-6,7-dimethoxy-1-(trichloromethyl)-1H-isochromene is COc1ccc(C2=Cc3cc(OC)c(OC)cc3C(C(Cl)(Cl)Cl)O2)c(OC)c1.
What is the InChIKey of 3-(2,4-dimethoxyphenyl)-6,7-dimethoxy-1-(trichloromethyl)-1H-isochromene?
The InChIKey is IFKZVLAQFBAJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl3O5/c1-24-12-5-6-13(15(9-12)25-2)16-7-11-8-17(26-3)18(27-4)10-14(11)19(28-16)20(21,22)23/h5-10,19H,1-4H3.
What are the key properties of 3-(2,4-dimethoxyphenyl)-6,7-dimethoxy-1-(trichloromethyl)-1H-isochromene?
3-(2,4-dimethoxyphenyl)-6,7-dimethoxy-1-(trichloromethyl)-1H-isochromene has a molecular weight of 445.73 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethoxyphenyl)-6,7-dimethoxy-1-(trichloromethyl)-1H-isochromene is sourced from PubChem (CID 2865367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).