7,8-dimethoxy-1-methyl-1H-2-benzoxepin-3-one

C13H14O4 — CID 102501519

IUPAC7,8-dimethoxy-1-methyl-1H-2-benzoxepin-3-one
SMILESCOc1cc2c(cc1OC)C(C)OC(=O)C=C2
InChIInChI=1S/C13H14O4/c1-8-10-7-12(16-3)11(15-2)6-9(10)4-5-13(14)17-8/h4-8H,1-3H3
InChIKeyDHSIQUUNXYMXCI-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.33
Rot. Bonds2

About 7,8-dimethoxy-1-methyl-1H-2-benzoxepin-3-one

7,8-dimethoxy-1-methyl-1H-2-benzoxepin-3-one (PubChem CID 102501519) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is 7,8-dimethoxy-1-methyl-1H-2-benzoxepin-3-one.

Molecular Properties

Compound Name7,8-dimethoxy-1-methyl-1H-2-benzoxepin-3-one
PubChem CID102501519
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name7,8-dimethoxy-1-methyl-1H-2-benzoxepin-3-one
SMILESCOc1cc2c(cc1OC)C(C)OC(=O)C=C2
InChIInChI=1S/C13H14O4/c1-8-10-7-12(16-3)11(15-2)6-9(10)4-5-13(14)17-8/h4-8H,1-3H3
InChIKeyDHSIQUUNXYMXCI-UHFFFAOYSA-N
XLogP2.33
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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(2S)-2-(2,4-dimethoxyphenoxy)-2H-furan-5-one
CID 100965739
(2S)-2-(2,4,5-trimethoxyphenyl)cyclobutan-1-one
CID 125470187
5,6-dimethoxy-3-methyl-2,3-dihydroinden-1-one
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CID 628542

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-1-methyl-1H-2-benzoxepin-3-one?
The IUPAC name of 7,8-dimethoxy-1-methyl-1H-2-benzoxepin-3-one (CID 102501519) is 7,8-dimethoxy-1-methyl-1H-2-benzoxepin-3-one.
What is the SMILES notation for 7,8-dimethoxy-1-methyl-1H-2-benzoxepin-3-one?
The canonical SMILES for 7,8-dimethoxy-1-methyl-1H-2-benzoxepin-3-one is COc1cc2c(cc1OC)C(C)OC(=O)C=C2.
What is the InChIKey of 7,8-dimethoxy-1-methyl-1H-2-benzoxepin-3-one?
The InChIKey is DHSIQUUNXYMXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-8-10-7-12(16-3)11(15-2)6-9(10)4-5-13(14)17-8/h4-8H,1-3H3.
What are the key properties of 7,8-dimethoxy-1-methyl-1H-2-benzoxepin-3-one?
7,8-dimethoxy-1-methyl-1H-2-benzoxepin-3-one has a molecular weight of 234.25 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethoxy-1-methyl-1H-2-benzoxepin-3-one is sourced from PubChem (CID 102501519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).