3-(3,4-diethoxyphenyl)-6,7-dimethoxy-1-methyl-1-phenylisochromene

C28H30O5 — CID 132779363

IUPAC3-(3,4-diethoxyphenyl)-6,7-dimethoxy-1-methyl-1-phenylisochromene
SMILESCCOc1ccc(C2=Cc3cc(OC)c(OC)cc3C(C)(c3ccccc3)O2)cc1OCC
InChIInChI=1S/C28H30O5/c1-6-31-23-14-13-19(15-27(23)32-7-2)24-16-20-17-25(29-4)26(30-5)18-22(20)28(3,33-24)21-11-9-8-10-12-21/h8-18H,6-7H2,1-5H3
InChIKeyDSIZXGUWLSUZLQ-UHFFFAOYSA-N
MW446.54 g/mol
LogP6.29
Rot. Bonds8

About 3-(3,4-diethoxyphenyl)-6,7-dimethoxy-1-methyl-1-phenylisochromene

3-(3,4-diethoxyphenyl)-6,7-dimethoxy-1-methyl-1-phenylisochromene (PubChem CID 132779363) has the molecular formula C28H30O5 and a molecular weight of 446.54 g/mol. Its IUPAC name is 3-(3,4-diethoxyphenyl)-6,7-dimethoxy-1-methyl-1-phenylisochromene.

Molecular Properties

Compound Name3-(3,4-diethoxyphenyl)-6,7-dimethoxy-1-methyl-1-phenylisochromene
PubChem CID132779363
Molecular FormulaC28H30O5
Molecular Weight446.54 g/mol
Exact Mass446.21
IUPAC Name3-(3,4-diethoxyphenyl)-6,7-dimethoxy-1-methyl-1-phenylisochromene
SMILESCCOc1ccc(C2=Cc3cc(OC)c(OC)cc3C(C)(c3ccccc3)O2)cc1OCC
InChIInChI=1S/C28H30O5/c1-6-31-23-14-13-19(15-27(23)32-7-2)24-16-20-17-25(29-4)26(30-5)18-22(20)28(3,33-24)21-11-9-8-10-12-21/h8-18H,6-7H2,1-5H3
InChIKeyDSIZXGUWLSUZLQ-UHFFFAOYSA-N
XLogP6.29
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.54
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1-methyl-1-thiophen-2-ylisochromene
CID 15358081
3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1-propylisochromene-1-carbonitrile
CID 132765956
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
2,5-bis(4-ethoxy-3-methoxyphenyl)-3,4-dimethylfuran
CID 11069311
2-[4-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyphenoxy]acetic acid
CID 23010360
4-ethoxy-3-methoxy-N-(4-phenylphenyl)benzamide
CID 8880847
5-(2-bromophenyl)-3-(3-ethoxy-4-methoxyphenyl)-1,2,4-oxadiazole
CID 2979292
3-(4-ethoxy-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
CID 100802087
2-[5-(3-ethoxy-4-methoxyphenyl)tetrazol-2-yl]acetate
CID 7353447
4-ethoxy-3-methoxy-N-(2-methyl-2-phenylpropyl)benzamide
CID 39700417
2-(benzylamino)-3-(4-ethoxy-3-methoxyphenyl)-6-methylfuro[3,2-c]pyran-4-one
CID 18887998

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-diethoxyphenyl)-6,7-dimethoxy-1-methyl-1-phenylisochromene?
The IUPAC name of 3-(3,4-diethoxyphenyl)-6,7-dimethoxy-1-methyl-1-phenylisochromene (CID 132779363) is 3-(3,4-diethoxyphenyl)-6,7-dimethoxy-1-methyl-1-phenylisochromene.
What is the SMILES notation for 3-(3,4-diethoxyphenyl)-6,7-dimethoxy-1-methyl-1-phenylisochromene?
The canonical SMILES for 3-(3,4-diethoxyphenyl)-6,7-dimethoxy-1-methyl-1-phenylisochromene is CCOc1ccc(C2=Cc3cc(OC)c(OC)cc3C(C)(c3ccccc3)O2)cc1OCC.
What is the InChIKey of 3-(3,4-diethoxyphenyl)-6,7-dimethoxy-1-methyl-1-phenylisochromene?
The InChIKey is DSIZXGUWLSUZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O5/c1-6-31-23-14-13-19(15-27(23)32-7-2)24-16-20-17-25(29-4)26(30-5)18-22(20)28(3,33-24)21-11-9-8-10-12-21/h8-18H,6-7H2,1-5H3.
What are the key properties of 3-(3,4-diethoxyphenyl)-6,7-dimethoxy-1-methyl-1-phenylisochromene?
3-(3,4-diethoxyphenyl)-6,7-dimethoxy-1-methyl-1-phenylisochromene has a molecular weight of 446.54 g/mol, XLogP of 6.29, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-diethoxyphenyl)-6,7-dimethoxy-1-methyl-1-phenylisochromene is sourced from PubChem (CID 132779363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).