ethyl 8-ethoxy-2-oxochromene-3-carboxylate

C14H14O5 — CID 4084032

IUPACethyl 8-ethoxy-2-oxochromene-3-carboxylate
SMILESCCOC(=O)c1cc2cccc(OCC)c2oc1=O
InChIInChI=1S/C14H14O5/c1-3-17-11-7-5-6-9-8-10(13(15)18-4-2)14(16)19-12(9)11/h5-8H,3-4H2,1-2H3
InChIKeyGYFFMLZIXZDBEB-UHFFFAOYSA-N
MW262.26 g/mol
LogP2.37
Rot. Bonds4

About ethyl 8-ethoxy-2-oxochromene-3-carboxylate

ethyl 8-ethoxy-2-oxochromene-3-carboxylate (PubChem CID 4084032) has the molecular formula C14H14O5 and a molecular weight of 262.26 g/mol. Its IUPAC name is ethyl 8-ethoxy-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-ethoxy-2-oxochromene-3-carboxylate
PubChem CID4084032
Molecular FormulaC14H14O5
Molecular Weight262.26 g/mol
Exact Mass262.08
IUPAC Nameethyl 8-ethoxy-2-oxochromene-3-carboxylate
SMILESCCOC(=O)c1cc2cccc(OCC)c2oc1=O
InChIInChI=1S/C14H14O5/c1-3-17-11-7-5-6-9-8-10(13(15)18-4-2)14(16)19-12(9)11/h5-8H,3-4H2,1-2H3
InChIKeyGYFFMLZIXZDBEB-UHFFFAOYSA-N
XLogP2.37
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-oxo-8-prop-2-enoxychromene-3-carboxylate
CID 11587162
3-acetyl-8-ethoxychromen-2-one
CID 3266617
ethyl 8-bromo-2-oxochromene-3-carboxylate
CID 118281896
8-ethoxy-2-oxo-N-phenylchromene-3-carboxamide
CID 4523886
8-ethoxy-2-oxo-N-(2,4,4-trimethylpentan-2-yl)chromene-3-carboxamide
CID 25252554
8-ethoxy-N-(3-methoxypropyl)-2-oxochromene-3-carboxamide
CID 16645433
8-ethoxy-N-(2-ethylphenyl)-2-oxochromene-3-carboxamide
CID 16645381
8-ethoxy-2-oxochromene-3-sulfonamide
CID 164628509
8-ethoxy-N-(2-fluorophenyl)-2-oxochromene-3-carboxamide
CID 6460214
N'-(3-chlorobenzoyl)-8-ethoxy-2-oxochromene-3-carbohydrazide
CID 16645463
8-butoxy-2-oxochromene-3-carboxylic acid;hydrochloride
CID 170307373
8-ethoxy-N'-(2-hydroxy-5-methoxybenzoyl)-2-oxochromene-3-carbohydrazide
CID 146000873

Frequently Asked Questions

What is the IUPAC name of ethyl 8-ethoxy-2-oxochromene-3-carboxylate?
The IUPAC name of ethyl 8-ethoxy-2-oxochromene-3-carboxylate (CID 4084032) is ethyl 8-ethoxy-2-oxochromene-3-carboxylate.
What is the SMILES notation for ethyl 8-ethoxy-2-oxochromene-3-carboxylate?
The canonical SMILES for ethyl 8-ethoxy-2-oxochromene-3-carboxylate is CCOC(=O)c1cc2cccc(OCC)c2oc1=O.
What is the InChIKey of ethyl 8-ethoxy-2-oxochromene-3-carboxylate?
The InChIKey is GYFFMLZIXZDBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O5/c1-3-17-11-7-5-6-9-8-10(13(15)18-4-2)14(16)19-12(9)11/h5-8H,3-4H2,1-2H3.
What are the key properties of ethyl 8-ethoxy-2-oxochromene-3-carboxylate?
ethyl 8-ethoxy-2-oxochromene-3-carboxylate has a molecular weight of 262.26 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-ethoxy-2-oxochromene-3-carboxylate is sourced from PubChem (CID 4084032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).