4-propyl-6H-benzo[c][1]benzoxepin-11-one

C17H16O2 — CID 139748970

IUPAC4-propyl-6H-benzo[c][1]benzoxepin-11-one
SMILESCCCc1cccc2c1OCc1ccccc1C2=O
InChIInChI=1S/C17H16O2/c1-2-6-12-8-5-10-15-16(18)14-9-4-3-7-13(14)11-19-17(12)15/h3-5,7-10H,2,6,11H2,1H3
InChIKeyFDTUQDLEXJMDPP-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.76
Rot. Bonds2

About 4-propyl-6H-benzo[c][1]benzoxepin-11-one

4-propyl-6H-benzo[c][1]benzoxepin-11-one (PubChem CID 139748970) has the molecular formula C17H16O2 and a molecular weight of 252.31 g/mol. Its IUPAC name is 4-propyl-6H-benzo[c][1]benzoxepin-11-one.

Molecular Properties

Compound Name4-propyl-6H-benzo[c][1]benzoxepin-11-one
PubChem CID139748970
Molecular FormulaC17H16O2
Molecular Weight252.31 g/mol
Exact Mass252.12
IUPAC Name4-propyl-6H-benzo[c][1]benzoxepin-11-one
SMILESCCCc1cccc2c1OCc1ccccc1C2=O
InChIInChI=1S/C17H16O2/c1-2-6-12-8-5-10-15-16(18)14-9-4-3-7-13(14)11-19-17(12)15/h3-5,7-10H,2,6,11H2,1H3
InChIKeyFDTUQDLEXJMDPP-UHFFFAOYSA-N
XLogP3.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-propyl-6H-benzo[c][1]benzoxepin-11-one?
The IUPAC name of 4-propyl-6H-benzo[c][1]benzoxepin-11-one (CID 139748970) is 4-propyl-6H-benzo[c][1]benzoxepin-11-one.
What is the SMILES notation for 4-propyl-6H-benzo[c][1]benzoxepin-11-one?
The canonical SMILES for 4-propyl-6H-benzo[c][1]benzoxepin-11-one is CCCc1cccc2c1OCc1ccccc1C2=O.
What is the InChIKey of 4-propyl-6H-benzo[c][1]benzoxepin-11-one?
The InChIKey is FDTUQDLEXJMDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O2/c1-2-6-12-8-5-10-15-16(18)14-9-4-3-7-13(14)11-19-17(12)15/h3-5,7-10H,2,6,11H2,1H3.
What are the key properties of 4-propyl-6H-benzo[c][1]benzoxepin-11-one?
4-propyl-6H-benzo[c][1]benzoxepin-11-one has a molecular weight of 252.31 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-6H-benzo[c][1]benzoxepin-11-one is sourced from PubChem (CID 139748970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).