ethyl 3-hydroxy-9-oxobenzo[f]chromene-2-carboxylate

C16H12O5 — CID 135513830

IUPACethyl 3-hydroxy-9-oxobenzo[f]chromene-2-carboxylate
SMILESCCOC(=O)c1cc2c(ccc3ccc(=O)cc32)oc1O
InChIInChI=1S/C16H12O5/c1-2-20-15(18)13-8-12-11-7-10(17)5-3-9(11)4-6-14(12)21-16(13)19/h3-8,19H,2H2,1H3
InChIKeyACQDZVOJARTBEW-UHFFFAOYSA-N
MW284.27 g/mol
LogP2.83
Rot. Bonds2

About ethyl 3-hydroxy-9-oxobenzo[f]chromene-2-carboxylate

ethyl 3-hydroxy-9-oxobenzo[f]chromene-2-carboxylate (PubChem CID 135513830) has the molecular formula C16H12O5 and a molecular weight of 284.27 g/mol. Its IUPAC name is ethyl 3-hydroxy-9-oxobenzo[f]chromene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-hydroxy-9-oxobenzo[f]chromene-2-carboxylate
PubChem CID135513830
Molecular FormulaC16H12O5
Molecular Weight284.27 g/mol
Exact Mass284.07
IUPAC Nameethyl 3-hydroxy-9-oxobenzo[f]chromene-2-carboxylate
SMILESCCOC(=O)c1cc2c(ccc3ccc(=O)cc32)oc1O
InChIInChI=1S/C16H12O5/c1-2-20-15(18)13-8-12-11-7-10(17)5-3-9(11)4-6-14(12)21-16(13)19/h3-8,19H,2H2,1H3
InChIKeyACQDZVOJARTBEW-UHFFFAOYSA-N
XLogP2.83
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-9-oxobenzo[f]chromene-2-carboxylate?
The IUPAC name of ethyl 3-hydroxy-9-oxobenzo[f]chromene-2-carboxylate (CID 135513830) is ethyl 3-hydroxy-9-oxobenzo[f]chromene-2-carboxylate.
What is the SMILES notation for ethyl 3-hydroxy-9-oxobenzo[f]chromene-2-carboxylate?
The canonical SMILES for ethyl 3-hydroxy-9-oxobenzo[f]chromene-2-carboxylate is CCOC(=O)c1cc2c(ccc3ccc(=O)cc32)oc1O.
What is the InChIKey of ethyl 3-hydroxy-9-oxobenzo[f]chromene-2-carboxylate?
The InChIKey is ACQDZVOJARTBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O5/c1-2-20-15(18)13-8-12-11-7-10(17)5-3-9(11)4-6-14(12)21-16(13)19/h3-8,19H,2H2,1H3.
What are the key properties of ethyl 3-hydroxy-9-oxobenzo[f]chromene-2-carboxylate?
ethyl 3-hydroxy-9-oxobenzo[f]chromene-2-carboxylate has a molecular weight of 284.27 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-9-oxobenzo[f]chromene-2-carboxylate is sourced from PubChem (CID 135513830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).