benzo[d][2]benzoxepine-5,7-dione;ethane

C22H32O3 — CID 90954476

IUPACbenzo[d][2]benzoxepine-5,7-dione;ethane
SMILESCC.CC.CC.CC.O=c1oc(=O)c2ccccc2c2ccccc12
InChIInChI=1S/C14H8O3.4C2H6/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(16)17-13;4*1-2/h1-8H;4*1-2H3
InChIKeyBOZFGYDIVOTQMV-UHFFFAOYSA-N
MW344.50 g/mol
LogP6.41
Rot. Bonds

About benzo[d][2]benzoxepine-5,7-dione;ethane

benzo[d][2]benzoxepine-5,7-dione;ethane (PubChem CID 90954476) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is benzo[d][2]benzoxepine-5,7-dione;ethane.

Molecular Properties

Compound Namebenzo[d][2]benzoxepine-5,7-dione;ethane
PubChem CID90954476
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Namebenzo[d][2]benzoxepine-5,7-dione;ethane
SMILESCC.CC.CC.CC.O=c1oc(=O)c2ccccc2c2ccccc12
InChIInChI=1S/C14H8O3.4C2H6/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(16)17-13;4*1-2/h1-8H;4*1-2H3
InChIKeyBOZFGYDIVOTQMV-UHFFFAOYSA-N
XLogP6.41
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzo[d][2]benzoxepine-5,7-dione;ethane?
The IUPAC name of benzo[d][2]benzoxepine-5,7-dione;ethane (CID 90954476) is benzo[d][2]benzoxepine-5,7-dione;ethane.
What is the SMILES notation for benzo[d][2]benzoxepine-5,7-dione;ethane?
The canonical SMILES for benzo[d][2]benzoxepine-5,7-dione;ethane is CC.CC.CC.CC.O=c1oc(=O)c2ccccc2c2ccccc12.
What is the InChIKey of benzo[d][2]benzoxepine-5,7-dione;ethane?
The InChIKey is BOZFGYDIVOTQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8O3.4C2H6/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(16)17-13;4*1-2/h1-8H;4*1-2H3.
What are the key properties of benzo[d][2]benzoxepine-5,7-dione;ethane?
benzo[d][2]benzoxepine-5,7-dione;ethane has a molecular weight of 344.50 g/mol, XLogP of 6.41, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[d][2]benzoxepine-5,7-dione;ethane is sourced from PubChem (CID 90954476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).