3,7-dimethoxy-3-methyl-2H-benzo[i][1]benzoxepine

C17H18O3 — CID 53482472

IUPAC3,7-dimethoxy-3-methyl-2H-benzo[i][1]benzoxepine
SMILESCOc1cc2c(c3ccccc13)OCC(C)(OC)C=C2
InChIInChI=1S/C17H18O3/c1-17(19-3)9-8-12-10-15(18-2)13-6-4-5-7-14(13)16(12)20-11-17/h4-10H,11H2,1-3H3
InChIKeyXEEJOMAFCOVCAU-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.66
Rot. Bonds2

About 3,7-dimethoxy-3-methyl-2H-benzo[i][1]benzoxepine

3,7-dimethoxy-3-methyl-2H-benzo[i][1]benzoxepine (PubChem CID 53482472) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is 3,7-dimethoxy-3-methyl-2H-benzo[i][1]benzoxepine.

Molecular Properties

Compound Name3,7-dimethoxy-3-methyl-2H-benzo[i][1]benzoxepine
PubChem CID53482472
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Name3,7-dimethoxy-3-methyl-2H-benzo[i][1]benzoxepine
SMILESCOc1cc2c(c3ccccc13)OCC(C)(OC)C=C2
InChIInChI=1S/C17H18O3/c1-17(19-3)9-8-12-10-15(18-2)13-6-4-5-7-14(13)16(12)20-11-17/h4-10H,11H2,1-3H3
InChIKeyXEEJOMAFCOVCAU-UHFFFAOYSA-N
XLogP3.66
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethoxy-3-methyl-2H-benzo[i][1]benzoxepine?
The IUPAC name of 3,7-dimethoxy-3-methyl-2H-benzo[i][1]benzoxepine (CID 53482472) is 3,7-dimethoxy-3-methyl-2H-benzo[i][1]benzoxepine.
What is the SMILES notation for 3,7-dimethoxy-3-methyl-2H-benzo[i][1]benzoxepine?
The canonical SMILES for 3,7-dimethoxy-3-methyl-2H-benzo[i][1]benzoxepine is COc1cc2c(c3ccccc13)OCC(C)(OC)C=C2.
What is the InChIKey of 3,7-dimethoxy-3-methyl-2H-benzo[i][1]benzoxepine?
The InChIKey is XEEJOMAFCOVCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3/c1-17(19-3)9-8-12-10-15(18-2)13-6-4-5-7-14(13)16(12)20-11-17/h4-10H,11H2,1-3H3.
What are the key properties of 3,7-dimethoxy-3-methyl-2H-benzo[i][1]benzoxepine?
3,7-dimethoxy-3-methyl-2H-benzo[i][1]benzoxepine has a molecular weight of 270.33 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethoxy-3-methyl-2H-benzo[i][1]benzoxepine is sourced from PubChem (CID 53482472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).