ethyl 6-formyl-2-oxobenzo[h]chromene-3-carboxylate

C17H12O5 — CID 44604326

IUPACethyl 6-formyl-2-oxobenzo[h]chromene-3-carboxylate
SMILESCCOC(=O)c1cc2cc(C=O)c3ccccc3c2oc1=O
InChIInChI=1S/C17H12O5/c1-2-21-16(19)14-8-10-7-11(9-18)12-5-3-4-6-13(12)15(10)22-17(14)20/h3-9H,2H2,1H3
InChIKeyBVHRZNXKDSOQIT-UHFFFAOYSA-N
MW296.28 g/mol
LogP2.94
Rot. Bonds3

About ethyl 6-formyl-2-oxobenzo[h]chromene-3-carboxylate

ethyl 6-formyl-2-oxobenzo[h]chromene-3-carboxylate (PubChem CID 44604326) has the molecular formula C17H12O5 and a molecular weight of 296.28 g/mol. Its IUPAC name is ethyl 6-formyl-2-oxobenzo[h]chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-formyl-2-oxobenzo[h]chromene-3-carboxylate
PubChem CID44604326
Molecular FormulaC17H12O5
Molecular Weight296.28 g/mol
Exact Mass296.07
IUPAC Nameethyl 6-formyl-2-oxobenzo[h]chromene-3-carboxylate
SMILESCCOC(=O)c1cc2cc(C=O)c3ccccc3c2oc1=O
InChIInChI=1S/C17H12O5/c1-2-21-16(19)14-8-10-7-11(9-18)12-5-3-4-6-13(12)15(10)22-17(14)20/h3-9H,2H2,1H3
InChIKeyBVHRZNXKDSOQIT-UHFFFAOYSA-N
XLogP2.94
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

ethyl 8-bromo-2-oxochromene-3-carboxylate
CID 118281896
ethyl 8-ethoxy-2-oxochromene-3-carboxylate
CID 4084032
ethyl 2-oxo-8-prop-2-enoxychromene-3-carboxylate
CID 11587162
ethyl benzo[e][1]benzofuran-4-carboxylate
CID 139258571
ethyl 6-bromo-2-oxochromene-3-carboxylate
CID 691747
ethyl 3,12-dioxopyrano[3,2-a]xanthene-2-carboxylate
CID 102107921
ethyl 5,6-dibenzyl-2-oxochromene-3-carboxylate
CID 87515912
diethyl 8,9-dimethyl-2-oxopyrano[2,3-e]isoindole-3,7-dicarboxylate
CID 44582525
ethyl 5-(4-methylphenyl)-2-oxo-6-phenylpyran-3-carboxylate
CID 102226522
ethyl 7-(4-methylphenyl)-2-oxochromene-3-carboxylate
CID 50994673
ethyl 3-oxobenzo[f]chromene-1-carboxylate
CID 11161494
ethyl 7-nitro-2-oxochromene-3-carboxylate
CID 3027556

Frequently Asked Questions

What is the IUPAC name of ethyl 6-formyl-2-oxobenzo[h]chromene-3-carboxylate?
The IUPAC name of ethyl 6-formyl-2-oxobenzo[h]chromene-3-carboxylate (CID 44604326) is ethyl 6-formyl-2-oxobenzo[h]chromene-3-carboxylate.
What is the SMILES notation for ethyl 6-formyl-2-oxobenzo[h]chromene-3-carboxylate?
The canonical SMILES for ethyl 6-formyl-2-oxobenzo[h]chromene-3-carboxylate is CCOC(=O)c1cc2cc(C=O)c3ccccc3c2oc1=O.
What is the InChIKey of ethyl 6-formyl-2-oxobenzo[h]chromene-3-carboxylate?
The InChIKey is BVHRZNXKDSOQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O5/c1-2-21-16(19)14-8-10-7-11(9-18)12-5-3-4-6-13(12)15(10)22-17(14)20/h3-9H,2H2,1H3.
What are the key properties of ethyl 6-formyl-2-oxobenzo[h]chromene-3-carboxylate?
ethyl 6-formyl-2-oxobenzo[h]chromene-3-carboxylate has a molecular weight of 296.28 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-formyl-2-oxobenzo[h]chromene-3-carboxylate is sourced from PubChem (CID 44604326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).