(3E,4E)-3,4-di(ethylidene)-1H-2-benzoxepin-5-one

C14H14O2 — CID 130316300

IUPAC(3E,4E)-3,4-di(ethylidene)-1H-2-benzoxepin-5-one
SMILESC/C=C1/OCc2ccccc2C(=O)/C1=C/C
InChIInChI=1S/C14H14O2/c1-3-11-13(4-2)16-9-10-7-5-6-8-12(10)14(11)15/h3-8H,9H2,1-2H3/b11-3+,13-4+
InChIKeyOJXAAYBDJXGDNY-GFZHYVKTSA-N
MW214.26 g/mol
LogP3.25
Rot. Bonds

About (3E,4E)-3,4-di(ethylidene)-1H-2-benzoxepin-5-one

(3E,4E)-3,4-di(ethylidene)-1H-2-benzoxepin-5-one (PubChem CID 130316300) has the molecular formula C14H14O2 and a molecular weight of 214.26 g/mol. Its IUPAC name is (3E,4E)-3,4-di(ethylidene)-1H-2-benzoxepin-5-one.

Molecular Properties

Compound Name(3E,4E)-3,4-di(ethylidene)-1H-2-benzoxepin-5-one
PubChem CID130316300
Molecular FormulaC14H14O2
Molecular Weight214.26 g/mol
Exact Mass214.10
IUPAC Name(3E,4E)-3,4-di(ethylidene)-1H-2-benzoxepin-5-one
SMILESC/C=C1/OCc2ccccc2C(=O)/C1=C/C
InChIInChI=1S/C14H14O2/c1-3-11-13(4-2)16-9-10-7-5-6-8-12(10)14(11)15/h3-8H,9H2,1-2H3/b11-3+,13-4+
InChIKeyOJXAAYBDJXGDNY-GFZHYVKTSA-N
XLogP3.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,4E)-3,4-di(ethylidene)-1H-2-benzoxepin-5-one?
The IUPAC name of (3E,4E)-3,4-di(ethylidene)-1H-2-benzoxepin-5-one (CID 130316300) is (3E,4E)-3,4-di(ethylidene)-1H-2-benzoxepin-5-one.
What is the SMILES notation for (3E,4E)-3,4-di(ethylidene)-1H-2-benzoxepin-5-one?
The canonical SMILES for (3E,4E)-3,4-di(ethylidene)-1H-2-benzoxepin-5-one is C/C=C1/OCc2ccccc2C(=O)/C1=C/C.
What is the InChIKey of (3E,4E)-3,4-di(ethylidene)-1H-2-benzoxepin-5-one?
The InChIKey is OJXAAYBDJXGDNY-GFZHYVKTSA-N. The full InChI is InChI=1S/C14H14O2/c1-3-11-13(4-2)16-9-10-7-5-6-8-12(10)14(11)15/h3-8H,9H2,1-2H3/b11-3+,13-4+.
What are the key properties of (3E,4E)-3,4-di(ethylidene)-1H-2-benzoxepin-5-one?
(3E,4E)-3,4-di(ethylidene)-1H-2-benzoxepin-5-one has a molecular weight of 214.26 g/mol, XLogP of 3.25, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4E)-3,4-di(ethylidene)-1H-2-benzoxepin-5-one is sourced from PubChem (CID 130316300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).