ethyl 4-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzoate

C19H15NO5 — CID 135417167

IUPACethyl 4-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzoate
SMILESCCOC(=O)c1ccc(/N=C/c2c(O)c3ccccc3oc2=O)cc1
InChIInChI=1S/C19H15NO5/c1-2-24-18(22)12-7-9-13(10-8-12)20-11-15-17(21)14-5-3-4-6-16(14)25-19(15)23/h3-11,21H,2H2,1H3/b20-11+
InChIKeyYVKGUTKFZCZOCH-RGVLZGJSSA-N
MW337.33 g/mol
LogP3.43
Rot. Bonds4

About ethyl 4-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzoate

ethyl 4-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzoate (PubChem CID 135417167) has the molecular formula C19H15NO5 and a molecular weight of 337.33 g/mol. Its IUPAC name is ethyl 4-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzoate
PubChem CID135417167
Molecular FormulaC19H15NO5
Molecular Weight337.33 g/mol
Exact Mass337.10
IUPAC Nameethyl 4-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzoate
SMILESCCOC(=O)c1ccc(/N=C/c2c(O)c3ccccc3oc2=O)cc1
InChIInChI=1S/C19H15NO5/c1-2-24-18(22)12-7-9-13(10-8-12)20-11-15-17(21)14-5-3-4-6-16(14)25-19(15)23/h3-11,21H,2H2,1H3/b20-11+
InChIKeyYVKGUTKFZCZOCH-RGVLZGJSSA-N
XLogP3.43
TPSA89.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzoate?
The IUPAC name of ethyl 4-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzoate (CID 135417167) is ethyl 4-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzoate.
What is the SMILES notation for ethyl 4-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzoate?
The canonical SMILES for ethyl 4-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzoate is CCOC(=O)c1ccc(/N=C/c2c(O)c3ccccc3oc2=O)cc1.
What is the InChIKey of ethyl 4-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzoate?
The InChIKey is YVKGUTKFZCZOCH-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H15NO5/c1-2-24-18(22)12-7-9-13(10-8-12)20-11-15-17(21)14-5-3-4-6-16(14)25-19(15)23/h3-11,21H,2H2,1H3/b20-11+.
What are the key properties of ethyl 4-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzoate?
ethyl 4-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzoate has a molecular weight of 337.33 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzoate is sourced from PubChem (CID 135417167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).