7-ethoxy-3,4-dihydro-2H-1-benzoxepin-5-one

C12H14O3 — CID 43154986

IUPAC7-ethoxy-3,4-dihydro-2H-1-benzoxepin-5-one
SMILESCCOc1ccc2c(c1)C(=O)CCCO2
InChIInChI=1S/C12H14O3/c1-2-14-9-5-6-12-10(8-9)11(13)4-3-7-15-12/h5-6,8H,2-4,7H2,1H3
InChIKeyJVIZTKCCXSKFJO-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.44
Rot. Bonds2

About 7-ethoxy-3,4-dihydro-2H-1-benzoxepin-5-one

7-ethoxy-3,4-dihydro-2H-1-benzoxepin-5-one (PubChem CID 43154986) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 7-ethoxy-3,4-dihydro-2H-1-benzoxepin-5-one.

Molecular Properties

Compound Name7-ethoxy-3,4-dihydro-2H-1-benzoxepin-5-one
PubChem CID43154986
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name7-ethoxy-3,4-dihydro-2H-1-benzoxepin-5-one
SMILESCCOc1ccc2c(c1)C(=O)CCCO2
InChIInChI=1S/C12H14O3/c1-2-14-9-5-6-12-10(8-9)11(13)4-3-7-15-12/h5-6,8H,2-4,7H2,1H3
InChIKeyJVIZTKCCXSKFJO-UHFFFAOYSA-N
XLogP2.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-3,4-dihydro-2H-1-benzoxepin-5-one?
The IUPAC name of 7-ethoxy-3,4-dihydro-2H-1-benzoxepin-5-one (CID 43154986) is 7-ethoxy-3,4-dihydro-2H-1-benzoxepin-5-one.
What is the SMILES notation for 7-ethoxy-3,4-dihydro-2H-1-benzoxepin-5-one?
The canonical SMILES for 7-ethoxy-3,4-dihydro-2H-1-benzoxepin-5-one is CCOc1ccc2c(c1)C(=O)CCCO2.
What is the InChIKey of 7-ethoxy-3,4-dihydro-2H-1-benzoxepin-5-one?
The InChIKey is JVIZTKCCXSKFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-2-14-9-5-6-12-10(8-9)11(13)4-3-7-15-12/h5-6,8H,2-4,7H2,1H3.
What are the key properties of 7-ethoxy-3,4-dihydro-2H-1-benzoxepin-5-one?
7-ethoxy-3,4-dihydro-2H-1-benzoxepin-5-one has a molecular weight of 206.24 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-3,4-dihydro-2H-1-benzoxepin-5-one is sourced from PubChem (CID 43154986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).