(7-oxo-6-phenyl-3,4-dihydro-2H-oxepin-4-yl) acetate

C14H14O4 — CID 10422010

IUPAC(7-oxo-6-phenyl-3,4-dihydro-2H-oxepin-4-yl) acetate
SMILESCC(=O)OC1C=C(c2ccccc2)C(=O)OCC1
InChIInChI=1S/C14H14O4/c1-10(15)18-12-7-8-17-14(16)13(9-12)11-5-3-2-4-6-11/h2-6,9,12H,7-8H2,1H3
InChIKeyWZJZYURKXPXFHK-UHFFFAOYSA-N
MW246.26 g/mol
LogP1.95
Rot. Bonds2

About (7-oxo-6-phenyl-3,4-dihydro-2H-oxepin-4-yl) acetate

(7-oxo-6-phenyl-3,4-dihydro-2H-oxepin-4-yl) acetate (PubChem CID 10422010) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is (7-oxo-6-phenyl-3,4-dihydro-2H-oxepin-4-yl) acetate.

Molecular Properties

Compound Name(7-oxo-6-phenyl-3,4-dihydro-2H-oxepin-4-yl) acetate
PubChem CID10422010
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Name(7-oxo-6-phenyl-3,4-dihydro-2H-oxepin-4-yl) acetate
SMILESCC(=O)OC1C=C(c2ccccc2)C(=O)OCC1
InChIInChI=1S/C14H14O4/c1-10(15)18-12-7-8-17-14(16)13(9-12)11-5-3-2-4-6-11/h2-6,9,12H,7-8H2,1H3
InChIKeyWZJZYURKXPXFHK-UHFFFAOYSA-N
XLogP1.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7-oxo-6-phenyl-3,4-dihydro-2H-oxepin-4-yl) acetate?
The IUPAC name of (7-oxo-6-phenyl-3,4-dihydro-2H-oxepin-4-yl) acetate (CID 10422010) is (7-oxo-6-phenyl-3,4-dihydro-2H-oxepin-4-yl) acetate.
What is the SMILES notation for (7-oxo-6-phenyl-3,4-dihydro-2H-oxepin-4-yl) acetate?
The canonical SMILES for (7-oxo-6-phenyl-3,4-dihydro-2H-oxepin-4-yl) acetate is CC(=O)OC1C=C(c2ccccc2)C(=O)OCC1.
What is the InChIKey of (7-oxo-6-phenyl-3,4-dihydro-2H-oxepin-4-yl) acetate?
The InChIKey is WZJZYURKXPXFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4/c1-10(15)18-12-7-8-17-14(16)13(9-12)11-5-3-2-4-6-11/h2-6,9,12H,7-8H2,1H3.
What are the key properties of (7-oxo-6-phenyl-3,4-dihydro-2H-oxepin-4-yl) acetate?
(7-oxo-6-phenyl-3,4-dihydro-2H-oxepin-4-yl) acetate has a molecular weight of 246.26 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-oxo-6-phenyl-3,4-dihydro-2H-oxepin-4-yl) acetate is sourced from PubChem (CID 10422010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).