ethyl 2-oxo-2-(5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)acetate

C14H14O5 — CID 82246299

IUPACethyl 2-oxo-2-(5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)acetate
SMILESCCOC(=O)C(=O)C1CCOc2ccccc2C1=O
InChIInChI=1S/C14H14O5/c1-2-18-14(17)13(16)10-7-8-19-11-6-4-3-5-9(11)12(10)15/h3-6,10H,2,7-8H2,1H3
InChIKeyGCIYLOYYLRWWSP-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.40
Rot. Bonds3

About ethyl 2-oxo-2-(5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)acetate

ethyl 2-oxo-2-(5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)acetate (PubChem CID 82246299) has the molecular formula C14H14O5 and a molecular weight of 262.26 g/mol. Its IUPAC name is ethyl 2-oxo-2-(5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-oxo-2-(5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)acetate
PubChem CID82246299
Molecular FormulaC14H14O5
Molecular Weight262.26 g/mol
Exact Mass262.08
IUPAC Nameethyl 2-oxo-2-(5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)acetate
SMILESCCOC(=O)C(=O)C1CCOc2ccccc2C1=O
InChIInChI=1S/C14H14O5/c1-2-18-14(17)13(16)10-7-8-19-11-6-4-3-5-9(11)12(10)15/h3-6,10H,2,7-8H2,1H3
InChIKeyGCIYLOYYLRWWSP-UHFFFAOYSA-N
XLogP1.40
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(7-fluoro-4-oxo-2,3-dihydrochromen-3-yl)-2-oxoacetate
CID 67304517
ethyl 7-bromo-5-oxo-3,4-dihydro-2H-1-benzoxepine-4-carboxylate
CID 82239917
1-(4-oxo-2,3-dihydrochromen-3-yl)butane-1,2-dione
CID 56993731
3-(2,2-diethoxyacetyl)-2,3-dihydrochromen-4-one
CID 116698642
ethyl 9-chloro-5-oxo-3,4-dihydro-2H-1-benzoxepine-4-carboxylate
CID 70121974
ethyl 2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoacetate
CID 62365066
ethyl 9-methylsulfanyl-5-oxo-3,4-dihydro-2H-1-benzoxepine-4-carboxylate
CID 18319512
diethyl (6R,8S)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulene-6,8-dicarboxylate
CID 92522808
ethyl 2-[(4-fluorophenyl)-(5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)methyl]-4-methyl-3-oxopentanoate
CID 21362660
ethyl 2-[(2R)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2-oxoacetate
CID 98108126
(4S)-4-bromo-3,4-dihydro-2H-1-benzoxepin-5-one
CID 51669155
ethyl 2-(2,3-dioxocyclohexyl)-2-oxoacetate
CID 104539610

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-2-(5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)acetate?
The IUPAC name of ethyl 2-oxo-2-(5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)acetate (CID 82246299) is ethyl 2-oxo-2-(5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)acetate.
What is the SMILES notation for ethyl 2-oxo-2-(5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)acetate?
The canonical SMILES for ethyl 2-oxo-2-(5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)acetate is CCOC(=O)C(=O)C1CCOc2ccccc2C1=O.
What is the InChIKey of ethyl 2-oxo-2-(5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)acetate?
The InChIKey is GCIYLOYYLRWWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O5/c1-2-18-14(17)13(16)10-7-8-19-11-6-4-3-5-9(11)12(10)15/h3-6,10H,2,7-8H2,1H3.
What are the key properties of ethyl 2-oxo-2-(5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)acetate?
ethyl 2-oxo-2-(5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)acetate has a molecular weight of 262.26 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-2-(5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)acetate is sourced from PubChem (CID 82246299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).