(11-oxo-6H-benzo[c][1]benzoxepin-2-yl) acetate

C16H12O4 — CID 678309

IUPAC(11-oxo-6H-benzo[c][1]benzoxepin-2-yl) acetate
SMILESCC(=O)Oc1ccc2c(c1)C(=O)c1ccccc1CO2
InChIInChI=1S/C16H12O4/c1-10(17)20-12-6-7-15-14(8-12)16(18)13-5-3-2-4-11(13)9-19-15/h2-8H,9H2,1H3
InChIKeyRNFDQFXMAXHPKE-UHFFFAOYSA-N
MW268.27 g/mol
LogP2.74
Rot. Bonds1

About (11-oxo-6H-benzo[c][1]benzoxepin-2-yl) acetate

(11-oxo-6H-benzo[c][1]benzoxepin-2-yl) acetate (PubChem CID 678309) has the molecular formula C16H12O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is (11-oxo-6H-benzo[c][1]benzoxepin-2-yl) acetate.

Molecular Properties

Compound Name(11-oxo-6H-benzo[c][1]benzoxepin-2-yl) acetate
PubChem CID678309
Molecular FormulaC16H12O4
Molecular Weight268.27 g/mol
Exact Mass268.07
IUPAC Name(11-oxo-6H-benzo[c][1]benzoxepin-2-yl) acetate
SMILESCC(=O)Oc1ccc2c(c1)C(=O)c1ccccc1CO2
InChIInChI=1S/C16H12O4/c1-10(17)20-12-6-7-15-14(8-12)16(18)13-5-3-2-4-11(13)9-19-15/h2-8H,9H2,1H3
InChIKeyRNFDQFXMAXHPKE-UHFFFAOYSA-N
XLogP2.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (11-oxo-6H-benzo[c][1]benzoxepin-2-yl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,6-Dimethylxanthenone-4-Acetic Acid
CID 123964
6-Methoxyflavone
CID 147157
3-(Nitroxymethyl)phenyl 2-acetoxybenzoate
CID 119032
Isoxepac
CID 41448
Oxepinac
CID 41531
1,4-Dimethoxyanthraquinone
CID 266054
2-Methoxyxanthone
CID 71034
3'-Methoxyflavone
CID 619834
Bermoprofen
CID 54204
6,3'-Dimethoxyflavone
CID 676293
6-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one
CID 12531626
6,4'-Dimethoxyflavone
CID 688670

Frequently Asked Questions

What is the IUPAC name of (11-oxo-6H-benzo[c][1]benzoxepin-2-yl) acetate?
The IUPAC name of (11-oxo-6H-benzo[c][1]benzoxepin-2-yl) acetate (CID 678309) is (11-oxo-6H-benzo[c][1]benzoxepin-2-yl) acetate.
What is the SMILES notation for (11-oxo-6H-benzo[c][1]benzoxepin-2-yl) acetate?
The canonical SMILES for (11-oxo-6H-benzo[c][1]benzoxepin-2-yl) acetate is CC(=O)Oc1ccc2c(c1)C(=O)c1ccccc1CO2.
What is the InChIKey of (11-oxo-6H-benzo[c][1]benzoxepin-2-yl) acetate?
The InChIKey is RNFDQFXMAXHPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O4/c1-10(17)20-12-6-7-15-14(8-12)16(18)13-5-3-2-4-11(13)9-19-15/h2-8H,9H2,1H3.
What are the key properties of (11-oxo-6H-benzo[c][1]benzoxepin-2-yl) acetate?
(11-oxo-6H-benzo[c][1]benzoxepin-2-yl) acetate has a molecular weight of 268.27 g/mol, XLogP of 2.74, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11-oxo-6H-benzo[c][1]benzoxepin-2-yl) acetate is sourced from PubChem (CID 678309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).