ethyl 9-oxoxanthene-1-carboxylate

C16H12O4 — CID 174406406

IUPACethyl 9-oxoxanthene-1-carboxylate
SMILESCCOC(=O)c1cccc2oc3ccccc3c(=O)c12
InChIInChI=1S/C16H12O4/c1-2-19-16(18)11-7-5-9-13-14(11)15(17)10-6-3-4-8-12(10)20-13/h3-9H,2H2,1H3
InChIKeyDDJYXSFVAZRISD-UHFFFAOYSA-N
MW268.27 g/mol
LogP3.12
Rot. Bonds2

About ethyl 9-oxoxanthene-1-carboxylate

ethyl 9-oxoxanthene-1-carboxylate (PubChem CID 174406406) has the molecular formula C16H12O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is ethyl 9-oxoxanthene-1-carboxylate.

Molecular Properties

Compound Nameethyl 9-oxoxanthene-1-carboxylate
PubChem CID174406406
Molecular FormulaC16H12O4
Molecular Weight268.27 g/mol
Exact Mass268.07
IUPAC Nameethyl 9-oxoxanthene-1-carboxylate
SMILESCCOC(=O)c1cccc2oc3ccccc3c(=O)c12
InChIInChI=1S/C16H12O4/c1-2-19-16(18)11-7-5-9-13-14(11)15(17)10-6-3-4-8-12(10)20-13/h3-9H,2H2,1H3
InChIKeyDDJYXSFVAZRISD-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': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

ethyl dibenzofuran-1-carboxylate
CID 11858911
ethyl 3,12-dioxopyrano[3,2-a]xanthene-2-carboxylate
CID 102107921
ethyl 4-(dimethylamino)benzoate;xanthen-9-one
CID 67481902
ethyl 3-ethyl-4-oxochromene-2-carboxylate
CID 142682858
ethyl 10-chloro-9-oxothioxanthen-10-ium-1-carboxylate
CID 172862252
ethyl 1-methyl-3-oxo-[1]benzofuro[3,2-f]chromene-2-carboxylate
CID 11594938
ethyl 3-chloro-9-sulfanylidenexanthene-1-carboxylate
CID 57023421
ethyl 2-(chloromethyl)-4-oxochromene-3-carboxylate
CID 154715605
ethyl 3-oxobenzo[f]chromene-1-carboxylate
CID 11161494
ethyl dibenzoselenophene-1-carboxylate
CID 86218892
ethyl 2-(2-methylphenyl)-4-oxochromene-3-carboxylate
CID 154714903
propane;xanthen-9-one
CID 90876458

Frequently Asked Questions

What is the IUPAC name of ethyl 9-oxoxanthene-1-carboxylate?
The IUPAC name of ethyl 9-oxoxanthene-1-carboxylate (CID 174406406) is ethyl 9-oxoxanthene-1-carboxylate.
What is the SMILES notation for ethyl 9-oxoxanthene-1-carboxylate?
The canonical SMILES for ethyl 9-oxoxanthene-1-carboxylate is CCOC(=O)c1cccc2oc3ccccc3c(=O)c12.
What is the InChIKey of ethyl 9-oxoxanthene-1-carboxylate?
The InChIKey is DDJYXSFVAZRISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O4/c1-2-19-16(18)11-7-5-9-13-14(11)15(17)10-6-3-4-8-12(10)20-13/h3-9H,2H2,1H3.
What are the key properties of ethyl 9-oxoxanthene-1-carboxylate?
ethyl 9-oxoxanthene-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 9-oxoxanthene-1-carboxylate is sourced from PubChem (CID 174406406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).