ethyl 3-oxobenzo[f]chromene-1-carboxylate

C16H12O4 — CID 11161494

IUPACethyl 3-oxobenzo[f]chromene-1-carboxylate
SMILESCCOC(=O)c1cc(=O)oc2ccc3ccccc3c12
InChIInChI=1S/C16H12O4/c1-2-19-16(18)12-9-14(17)20-13-8-7-10-5-3-4-6-11(10)15(12)13/h3-9H,2H2,1H3
InChIKeySPQRZJZGNRAGTQ-UHFFFAOYSA-N
MW268.27 g/mol
LogP3.12
Rot. Bonds2

About ethyl 3-oxobenzo[f]chromene-1-carboxylate

ethyl 3-oxobenzo[f]chromene-1-carboxylate (PubChem CID 11161494) has the molecular formula C16H12O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is ethyl 3-oxobenzo[f]chromene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-oxobenzo[f]chromene-1-carboxylate
PubChem CID11161494
Molecular FormulaC16H12O4
Molecular Weight268.27 g/mol
Exact Mass268.07
IUPAC Nameethyl 3-oxobenzo[f]chromene-1-carboxylate
SMILESCCOC(=O)c1cc(=O)oc2ccc3ccccc3c12
InChIInChI=1S/C16H12O4/c1-2-19-16(18)12-9-14(17)20-13-8-7-10-5-3-4-6-11(10)15(12)13/h3-9H,2H2,1H3
InChIKeySPQRZJZGNRAGTQ-UHFFFAOYSA-N
XLogP3.12
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl dibenzofuran-1-carboxylate
CID 11858911
ethyl benzo[e][1]benzofuran-2-carboxylate
CID 738036
ethyl 2-sulfanylidene-2-(3-sulfanylidenebenzo[f]chromen-1-yl)acetate
CID 52921232
ethyl 5-methyl-1-[(3-oxobenzo[f]chromen-1-yl)methyl]triazole-4-carboxylate
CID 155811843
(3-oxobenzo[f]chromen-1-yl)methyl 4-methylbenzoate
CID 2628394
(3-oxobenzo[f]chromen-1-yl)methyl 4-ethylbenzoate
CID 4985700
ethyl 9-oxoxanthene-1-carboxylate
CID 174406406
ethyl chrysene-1-carboxylate
CID 86251232
tetraethyl octacyclo[16.16.0.02,15.05,14.06,11.019,32.022,31.023,28]tetratriaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene-3,4,20,21-tetracarboxylate
CID 134962471
(3-oxobenzo[f]chromen-1-yl)methyl 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7954620
ethyl 3,12-dioxopyrano[3,2-a]xanthene-2-carboxylate
CID 102107921
(3-oxobenzo[f]chromen-1-yl)methyl 3-iodobenzoate
CID 3956996

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxobenzo[f]chromene-1-carboxylate?
The IUPAC name of ethyl 3-oxobenzo[f]chromene-1-carboxylate (CID 11161494) is ethyl 3-oxobenzo[f]chromene-1-carboxylate.
What is the SMILES notation for ethyl 3-oxobenzo[f]chromene-1-carboxylate?
The canonical SMILES for ethyl 3-oxobenzo[f]chromene-1-carboxylate is CCOC(=O)c1cc(=O)oc2ccc3ccccc3c12.
What is the InChIKey of ethyl 3-oxobenzo[f]chromene-1-carboxylate?
The InChIKey is SPQRZJZGNRAGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O4/c1-2-19-16(18)12-9-14(17)20-13-8-7-10-5-3-4-6-11(10)15(12)13/h3-9H,2H2,1H3.
What are the key properties of ethyl 3-oxobenzo[f]chromene-1-carboxylate?
ethyl 3-oxobenzo[f]chromene-1-carboxylate has a molecular weight of 268.27 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxobenzo[f]chromene-1-carboxylate is sourced from PubChem (CID 11161494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).