2-prop-2-enyl-2H-benzo[d][1]benzoxepin-1-one

C17H14O2 — CID 70310535

IUPAC2-prop-2-enyl-2H-benzo[d][1]benzoxepin-1-one
SMILESC=CCC1C=CC2=C(C1=O)c1ccccc1C=CO2
InChIInChI=1S/C17H14O2/c1-2-5-13-8-9-15-16(17(13)18)14-7-4-3-6-12(14)10-11-19-15/h2-4,6-11,13H,1,5H2
InChIKeyRDBWTCCRBNDMAC-UHFFFAOYSA-N
MW250.30 g/mol
LogP3.73
Rot. Bonds2

About 2-prop-2-enyl-2H-benzo[d][1]benzoxepin-1-one

2-prop-2-enyl-2H-benzo[d][1]benzoxepin-1-one (PubChem CID 70310535) has the molecular formula C17H14O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-prop-2-enyl-2H-benzo[d][1]benzoxepin-1-one.

Molecular Properties

Compound Name2-prop-2-enyl-2H-benzo[d][1]benzoxepin-1-one
PubChem CID70310535
Molecular FormulaC17H14O2
Molecular Weight250.30 g/mol
Exact Mass250.10
IUPAC Name2-prop-2-enyl-2H-benzo[d][1]benzoxepin-1-one
SMILESC=CCC1C=CC2=C(C1=O)c1ccccc1C=CO2
InChIInChI=1S/C17H14O2/c1-2-5-13-8-9-15-16(17(13)18)14-7-4-3-6-12(14)10-11-19-15/h2-4,6-11,13H,1,5H2
InChIKeyRDBWTCCRBNDMAC-UHFFFAOYSA-N
XLogP3.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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9-(3-prop-2-enyl-3H-inden-1-yl)-9H-fluorene
CID 91048021
2-phenyl-2H-naphthalen-1-one
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2-ethenylisoindole-1,3-dione
CID 175832384
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Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enyl-2H-benzo[d][1]benzoxepin-1-one?
The IUPAC name of 2-prop-2-enyl-2H-benzo[d][1]benzoxepin-1-one (CID 70310535) is 2-prop-2-enyl-2H-benzo[d][1]benzoxepin-1-one.
What is the SMILES notation for 2-prop-2-enyl-2H-benzo[d][1]benzoxepin-1-one?
The canonical SMILES for 2-prop-2-enyl-2H-benzo[d][1]benzoxepin-1-one is C=CCC1C=CC2=C(C1=O)c1ccccc1C=CO2.
What is the InChIKey of 2-prop-2-enyl-2H-benzo[d][1]benzoxepin-1-one?
The InChIKey is RDBWTCCRBNDMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O2/c1-2-5-13-8-9-15-16(17(13)18)14-7-4-3-6-12(14)10-11-19-15/h2-4,6-11,13H,1,5H2.
What are the key properties of 2-prop-2-enyl-2H-benzo[d][1]benzoxepin-1-one?
2-prop-2-enyl-2H-benzo[d][1]benzoxepin-1-one has a molecular weight of 250.30 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enyl-2H-benzo[d][1]benzoxepin-1-one is sourced from PubChem (CID 70310535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).