2,3-dimethoxy-6H-benzo[b][1]benzoxepin-5-one

C16H14O4 — CID 11129367

IUPAC2,3-dimethoxy-6H-benzo[b][1]benzoxepin-5-one
SMILESCOc1cc2c(cc1OC)C(=O)Cc1ccccc1O2
InChIInChI=1S/C16H14O4/c1-18-15-8-11-12(17)7-10-5-3-4-6-13(10)20-14(11)9-16(15)19-2/h3-6,8-9H,7H2,1-2H3
InChIKeyDOLAXJHXISMJSG-UHFFFAOYSA-N
MW270.28 g/mol
LogP3.23
Rot. Bonds2

About 2,3-dimethoxy-6H-benzo[b][1]benzoxepin-5-one

2,3-dimethoxy-6H-benzo[b][1]benzoxepin-5-one (PubChem CID 11129367) has the molecular formula C16H14O4 and a molecular weight of 270.28 g/mol. Its IUPAC name is 2,3-dimethoxy-6H-benzo[b][1]benzoxepin-5-one.

Molecular Properties

Compound Name2,3-dimethoxy-6H-benzo[b][1]benzoxepin-5-one
PubChem CID11129367
Molecular FormulaC16H14O4
Molecular Weight270.28 g/mol
Exact Mass270.09
IUPAC Name2,3-dimethoxy-6H-benzo[b][1]benzoxepin-5-one
SMILESCOc1cc2c(cc1OC)C(=O)Cc1ccccc1O2
InChIInChI=1S/C16H14O4/c1-18-15-8-11-12(17)7-10-5-3-4-6-13(10)20-14(11)9-16(15)19-2/h3-6,8-9H,7H2,1-2H3
InChIKeyDOLAXJHXISMJSG-UHFFFAOYSA-N
XLogP3.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-6H-benzo[b][1]benzoxepin-5-one?
The IUPAC name of 2,3-dimethoxy-6H-benzo[b][1]benzoxepin-5-one (CID 11129367) is 2,3-dimethoxy-6H-benzo[b][1]benzoxepin-5-one.
What is the SMILES notation for 2,3-dimethoxy-6H-benzo[b][1]benzoxepin-5-one?
The canonical SMILES for 2,3-dimethoxy-6H-benzo[b][1]benzoxepin-5-one is COc1cc2c(cc1OC)C(=O)Cc1ccccc1O2.
What is the InChIKey of 2,3-dimethoxy-6H-benzo[b][1]benzoxepin-5-one?
The InChIKey is DOLAXJHXISMJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O4/c1-18-15-8-11-12(17)7-10-5-3-4-6-13(10)20-14(11)9-16(15)19-2/h3-6,8-9H,7H2,1-2H3.
What are the key properties of 2,3-dimethoxy-6H-benzo[b][1]benzoxepin-5-one?
2,3-dimethoxy-6H-benzo[b][1]benzoxepin-5-one has a molecular weight of 270.28 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-6H-benzo[b][1]benzoxepin-5-one is sourced from PubChem (CID 11129367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).