ethyl 7-(1-benzofuran-2-carbonyloxy)-2-oxochromene-3-carboxylate

C21H14O7 — CID 19189332

IUPACethyl 7-(1-benzofuran-2-carbonyloxy)-2-oxochromene-3-carboxylate
SMILESCCOC(=O)c1cc2ccc(OC(=O)c3cc4ccccc4o3)cc2oc1=O
InChIInChI=1S/C21H14O7/c1-2-25-19(22)15-9-13-7-8-14(11-17(13)28-20(15)23)26-21(24)18-10-12-5-3-4-6-16(12)27-18/h3-11H,2H2,1H3
InChIKeyNKANDOAJYYGOGO-UHFFFAOYSA-N
MW378.34 g/mol
LogP3.94
Rot. Bonds4

About ethyl 7-(1-benzofuran-2-carbonyloxy)-2-oxochromene-3-carboxylate

ethyl 7-(1-benzofuran-2-carbonyloxy)-2-oxochromene-3-carboxylate (PubChem CID 19189332) has the molecular formula C21H14O7 and a molecular weight of 378.34 g/mol. Its IUPAC name is ethyl 7-(1-benzofuran-2-carbonyloxy)-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-(1-benzofuran-2-carbonyloxy)-2-oxochromene-3-carboxylate
PubChem CID19189332
Molecular FormulaC21H14O7
Molecular Weight378.34 g/mol
Exact Mass378.07
IUPAC Nameethyl 7-(1-benzofuran-2-carbonyloxy)-2-oxochromene-3-carboxylate
SMILESCCOC(=O)c1cc2ccc(OC(=O)c3cc4ccccc4o3)cc2oc1=O
InChIInChI=1S/C21H14O7/c1-2-25-19(22)15-9-13-7-8-14(11-17(13)28-20(15)23)26-21(24)18-10-12-5-3-4-6-16(12)27-18/h3-11H,2H2,1H3
InChIKeyNKANDOAJYYGOGO-UHFFFAOYSA-N
XLogP3.94
TPSA95.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.34
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-acetyloxy-2-oxochromene-3-carboxylate
CID 688600
ethyl 2-oxo-7-(3,4,5-triethoxybenzoyl)oxychromene-3-carboxylate
CID 19181570
ethyl 2-oxo-7-[2-(4-phenylphenoxy)acetyl]oxychromene-3-carboxylate
CID 19180001
ethyl 7-(3,4-dimethoxybenzoyl)oxy-2-oxochromene-3-carboxylate
CID 19181559
[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 2-oxochromene-3-carboxylate
CID 19186639
ethyl 7-(3-chloropropoxy)-2-oxochromene-3-carboxylate
CID 168865434
ethyl 7-[2-(4-chlorophenoxy)acetyl]oxy-2-oxochromene-3-carboxylate
CID 19179575
ethyl 7-[(2,6-dichlorophenyl)methoxy]-2-oxochromene-3-carboxylate
CID 19204595
ethyl 7-(4-methylphenyl)-2-oxochromene-3-carboxylate
CID 50994673
(4-methoxyphenyl) 1-benzofuran-2-carboxylate
CID 659898
ethyl 7-[2-(2-bromo-4-methylphenoxy)acetyl]oxy-2-oxochromene-3-carboxylate
CID 19179984
[4-(4-methylphenyl)phenyl] 1-benzofuran-2-carboxylate
CID 19189316

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(1-benzofuran-2-carbonyloxy)-2-oxochromene-3-carboxylate?
The IUPAC name of ethyl 7-(1-benzofuran-2-carbonyloxy)-2-oxochromene-3-carboxylate (CID 19189332) is ethyl 7-(1-benzofuran-2-carbonyloxy)-2-oxochromene-3-carboxylate.
What is the SMILES notation for ethyl 7-(1-benzofuran-2-carbonyloxy)-2-oxochromene-3-carboxylate?
The canonical SMILES for ethyl 7-(1-benzofuran-2-carbonyloxy)-2-oxochromene-3-carboxylate is CCOC(=O)c1cc2ccc(OC(=O)c3cc4ccccc4o3)cc2oc1=O.
What is the InChIKey of ethyl 7-(1-benzofuran-2-carbonyloxy)-2-oxochromene-3-carboxylate?
The InChIKey is NKANDOAJYYGOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14O7/c1-2-25-19(22)15-9-13-7-8-14(11-17(13)28-20(15)23)26-21(24)18-10-12-5-3-4-6-16(12)27-18/h3-11H,2H2,1H3.
What are the key properties of ethyl 7-(1-benzofuran-2-carbonyloxy)-2-oxochromene-3-carboxylate?
ethyl 7-(1-benzofuran-2-carbonyloxy)-2-oxochromene-3-carboxylate has a molecular weight of 378.34 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(1-benzofuran-2-carbonyloxy)-2-oxochromene-3-carboxylate is sourced from PubChem (CID 19189332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).