ethyl 7-acetyloxy-2-oxochromene-3-carboxylate

C14H12O6 — CID 688600

IUPACethyl 7-acetyloxy-2-oxochromene-3-carboxylate
SMILESCCOC(=O)c1cc2ccc(OC(C)=O)cc2oc1=O
InChIInChI=1S/C14H12O6/c1-3-18-13(16)11-6-9-4-5-10(19-8(2)15)7-12(9)20-14(11)17/h4-7H,3H2,1-2H3
InChIKeySKVJGNVETVRDTL-UHFFFAOYSA-N
MW276.24 g/mol
LogP1.89
Rot. Bonds3

About ethyl 7-acetyloxy-2-oxochromene-3-carboxylate

ethyl 7-acetyloxy-2-oxochromene-3-carboxylate (PubChem CID 688600) has the molecular formula C14H12O6 and a molecular weight of 276.24 g/mol. Its IUPAC name is ethyl 7-acetyloxy-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-acetyloxy-2-oxochromene-3-carboxylate
PubChem CID688600
Molecular FormulaC14H12O6
Molecular Weight276.24 g/mol
Exact Mass276.06
IUPAC Nameethyl 7-acetyloxy-2-oxochromene-3-carboxylate
SMILESCCOC(=O)c1cc2ccc(OC(C)=O)cc2oc1=O
InChIInChI=1S/C14H12O6/c1-3-18-13(16)11-6-9-4-5-10(19-8(2)15)7-12(9)20-14(11)17/h4-7H,3H2,1-2H3
InChIKeySKVJGNVETVRDTL-UHFFFAOYSA-N
XLogP1.89
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 7-(1-benzofuran-2-carbonyloxy)-2-oxochromene-3-carboxylate
CID 19189332
(3-acetyl-2-oxochromen-7-yl) acetate
CID 3905048
ethyl 2-oxo-7-(3,4,5-triethoxybenzoyl)oxychromene-3-carboxylate
CID 19181570
ethyl 7-(3-chloropropoxy)-2-oxochromene-3-carboxylate
CID 168865434
ethyl 7-(3,4-dimethoxybenzoyl)oxy-2-oxochromene-3-carboxylate
CID 19181559
ethyl 7-[2-(4-chlorophenoxy)acetyl]oxy-2-oxochromene-3-carboxylate
CID 19179575
ethyl 2-oxo-7-[2-(4-phenylphenoxy)acetyl]oxychromene-3-carboxylate
CID 19180001
ethyl 7-(4-methylphenyl)-2-oxochromene-3-carboxylate
CID 50994673
ethyl 7-[2-(2-bromo-4-methylphenoxy)acetyl]oxy-2-oxochromene-3-carboxylate
CID 19179984
ethyl 7-[(2,6-dichlorophenyl)methoxy]-2-oxochromene-3-carboxylate
CID 19204595
[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] acetate
CID 19185609
ethyl 7-nitro-2-oxochromene-3-carboxylate
CID 3027556

Frequently Asked Questions

What is the IUPAC name of ethyl 7-acetyloxy-2-oxochromene-3-carboxylate?
The IUPAC name of ethyl 7-acetyloxy-2-oxochromene-3-carboxylate (CID 688600) is ethyl 7-acetyloxy-2-oxochromene-3-carboxylate.
What is the SMILES notation for ethyl 7-acetyloxy-2-oxochromene-3-carboxylate?
The canonical SMILES for ethyl 7-acetyloxy-2-oxochromene-3-carboxylate is CCOC(=O)c1cc2ccc(OC(C)=O)cc2oc1=O.
What is the InChIKey of ethyl 7-acetyloxy-2-oxochromene-3-carboxylate?
The InChIKey is SKVJGNVETVRDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O6/c1-3-18-13(16)11-6-9-4-5-10(19-8(2)15)7-12(9)20-14(11)17/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 7-acetyloxy-2-oxochromene-3-carboxylate?
ethyl 7-acetyloxy-2-oxochromene-3-carboxylate has a molecular weight of 276.24 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-acetyloxy-2-oxochromene-3-carboxylate is sourced from PubChem (CID 688600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).