6-propan-2-yl-6H-benzo[b][1]benzoxepin-5-one

C17H16O2 — CID 58780285

IUPAC6-propan-2-yl-6H-benzo[b][1]benzoxepin-5-one
SMILESCC(C)C1C(=O)c2ccccc2Oc2ccccc21
InChIInChI=1S/C17H16O2/c1-11(2)16-12-7-3-5-9-14(12)19-15-10-6-4-8-13(15)17(16)18/h3-11,16H,1-2H3
InChIKeyMNKIWJAOMNIXPA-UHFFFAOYSA-N
MW252.31 g/mol
LogP4.41
Rot. Bonds1

About 6-propan-2-yl-6H-benzo[b][1]benzoxepin-5-one

6-propan-2-yl-6H-benzo[b][1]benzoxepin-5-one (PubChem CID 58780285) has the molecular formula C17H16O2 and a molecular weight of 252.31 g/mol. Its IUPAC name is 6-propan-2-yl-6H-benzo[b][1]benzoxepin-5-one.

Molecular Properties

Compound Name6-propan-2-yl-6H-benzo[b][1]benzoxepin-5-one
PubChem CID58780285
Molecular FormulaC17H16O2
Molecular Weight252.31 g/mol
Exact Mass252.12
IUPAC Name6-propan-2-yl-6H-benzo[b][1]benzoxepin-5-one
SMILESCC(C)C1C(=O)c2ccccc2Oc2ccccc21
InChIInChI=1S/C17H16O2/c1-11(2)16-12-7-3-5-9-14(12)19-15-10-6-4-8-13(15)17(16)18/h3-11,16H,1-2H3
InChIKeyMNKIWJAOMNIXPA-UHFFFAOYSA-N
XLogP4.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-propan-2-yl-6H-benzo[b][1]benzoxepin-5-one?
The IUPAC name of 6-propan-2-yl-6H-benzo[b][1]benzoxepin-5-one (CID 58780285) is 6-propan-2-yl-6H-benzo[b][1]benzoxepin-5-one.
What is the SMILES notation for 6-propan-2-yl-6H-benzo[b][1]benzoxepin-5-one?
The canonical SMILES for 6-propan-2-yl-6H-benzo[b][1]benzoxepin-5-one is CC(C)C1C(=O)c2ccccc2Oc2ccccc21.
What is the InChIKey of 6-propan-2-yl-6H-benzo[b][1]benzoxepin-5-one?
The InChIKey is MNKIWJAOMNIXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O2/c1-11(2)16-12-7-3-5-9-14(12)19-15-10-6-4-8-13(15)17(16)18/h3-11,16H,1-2H3.
What are the key properties of 6-propan-2-yl-6H-benzo[b][1]benzoxepin-5-one?
6-propan-2-yl-6H-benzo[b][1]benzoxepin-5-one has a molecular weight of 252.31 g/mol, XLogP of 4.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propan-2-yl-6H-benzo[b][1]benzoxepin-5-one is sourced from PubChem (CID 58780285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).