1-propan-2-ylidene-7aH-benzo[d][1,3]benzodioxepin-6-one

C16H14O3 — CID 87089123

IUPAC1-propan-2-ylidene-7aH-benzo[d][1,3]benzodioxepin-6-one
SMILESCC(C)=c1cccc2c1=C1C=CC=CC1OC(=O)O2
InChIInChI=1S/C16H14O3/c1-10(2)11-7-5-9-14-15(11)12-6-3-4-8-13(12)18-16(17)19-14/h3-9,13H,1-2H3
InChIKeyOLFXBGIXLDAIHN-UHFFFAOYSA-N
MW254.28 g/mol
LogP2.05
Rot. Bonds

About 1-propan-2-ylidene-7aH-benzo[d][1,3]benzodioxepin-6-one

1-propan-2-ylidene-7aH-benzo[d][1,3]benzodioxepin-6-one (PubChem CID 87089123) has the molecular formula C16H14O3 and a molecular weight of 254.28 g/mol. Its IUPAC name is 1-propan-2-ylidene-7aH-benzo[d][1,3]benzodioxepin-6-one.

Molecular Properties

Compound Name1-propan-2-ylidene-7aH-benzo[d][1,3]benzodioxepin-6-one
PubChem CID87089123
Molecular FormulaC16H14O3
Molecular Weight254.28 g/mol
Exact Mass254.09
IUPAC Name1-propan-2-ylidene-7aH-benzo[d][1,3]benzodioxepin-6-one
SMILESCC(C)=c1cccc2c1=C1C=CC=CC1OC(=O)O2
InChIInChI=1S/C16H14O3/c1-10(2)11-7-5-9-14-15(11)12-6-3-4-8-13(12)18-16(17)19-14/h3-9,13H,1-2H3
InChIKeyOLFXBGIXLDAIHN-UHFFFAOYSA-N
XLogP2.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-ylidene-7aH-benzo[d][1,3]benzodioxepin-6-one?
The IUPAC name of 1-propan-2-ylidene-7aH-benzo[d][1,3]benzodioxepin-6-one (CID 87089123) is 1-propan-2-ylidene-7aH-benzo[d][1,3]benzodioxepin-6-one.
What is the SMILES notation for 1-propan-2-ylidene-7aH-benzo[d][1,3]benzodioxepin-6-one?
The canonical SMILES for 1-propan-2-ylidene-7aH-benzo[d][1,3]benzodioxepin-6-one is CC(C)=c1cccc2c1=C1C=CC=CC1OC(=O)O2.
What is the InChIKey of 1-propan-2-ylidene-7aH-benzo[d][1,3]benzodioxepin-6-one?
The InChIKey is OLFXBGIXLDAIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3/c1-10(2)11-7-5-9-14-15(11)12-6-3-4-8-13(12)18-16(17)19-14/h3-9,13H,1-2H3.
What are the key properties of 1-propan-2-ylidene-7aH-benzo[d][1,3]benzodioxepin-6-one?
1-propan-2-ylidene-7aH-benzo[d][1,3]benzodioxepin-6-one has a molecular weight of 254.28 g/mol, XLogP of 2.05, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-ylidene-7aH-benzo[d][1,3]benzodioxepin-6-one is sourced from PubChem (CID 87089123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).