3-[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]chromen-2-one

C21H12O5 — CID 177419808

IUPAC3-[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]chromen-2-one
SMILESO=C(/C=C/c1coc2ccccc2c1=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C21H12O5/c22-17(16-11-13-5-1-3-7-18(13)26-21(16)24)10-9-14-12-25-19-8-4-2-6-15(19)20(14)23/h1-12H/b10-9+
InChIKeyLGLXOBSFNZTEML-MDZDMXLPSA-N
MW344.32 g/mol
LogP3.80
Rot. Bonds3

About 3-[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]chromen-2-one

3-[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]chromen-2-one (PubChem CID 177419808) has the molecular formula C21H12O5 and a molecular weight of 344.32 g/mol. Its IUPAC name is 3-[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]chromen-2-one.

Molecular Properties

Compound Name3-[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]chromen-2-one
PubChem CID177419808
Molecular FormulaC21H12O5
Molecular Weight344.32 g/mol
Exact Mass344.07
IUPAC Name3-[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]chromen-2-one
SMILESO=C(/C=C/c1coc2ccccc2c1=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C21H12O5/c22-17(16-11-13-5-1-3-7-18(13)26-21(16)24)10-9-14-12-25-19-8-4-2-6-15(19)20(14)23/h1-12H/b10-9+
InChIKeyLGLXOBSFNZTEML-MDZDMXLPSA-N
XLogP3.80
TPSA77.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-3-[2-(dimethylamino)phenyl]prop-2-enoyl]chromen-2-one
CID 22365756
3-[(E)-3-(1,3-dimethylpyrazol-4-yl)prop-2-enoyl]chromen-2-one
CID 53491221
3-[(Z)-3-naphthalen-2-ylprop-2-enoyl]chromen-4-one
CID 92909326
3-[(E)-3-(1-butylindol-3-yl)prop-2-enoyl]chromen-2-one
CID 172653630
3-[(E)-3-[4-(N-phenylanilino)phenyl]prop-2-enoyl]chromen-2-one
CID 87326307
2-oxochromene-3-carboxylic acid
CID 161011590
3-[(E)-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enoyl]chromen-2-one
CID 53491228
3-[(E)-3-[1-[(3-chlorophenyl)methyl]indol-3-yl]prop-2-enoyl]chromen-2-one
CID 155490725
(E)-N-ethyl-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108794102
3-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one
CID 6010921
(E)-N-(4,6-dimethylpyrimidin-2-yl)-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108805807
3-[(E)-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]prop-2-enoyl]chromen-2-one
CID 155490738

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]chromen-2-one?
The IUPAC name of 3-[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]chromen-2-one (CID 177419808) is 3-[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]chromen-2-one.
What is the SMILES notation for 3-[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]chromen-2-one?
The canonical SMILES for 3-[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]chromen-2-one is O=C(/C=C/c1coc2ccccc2c1=O)c1cc2ccccc2oc1=O.
What is the InChIKey of 3-[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]chromen-2-one?
The InChIKey is LGLXOBSFNZTEML-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H12O5/c22-17(16-11-13-5-1-3-7-18(13)26-21(16)24)10-9-14-12-25-19-8-4-2-6-15(19)20(14)23/h1-12H/b10-9+.
What are the key properties of 3-[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]chromen-2-one?
3-[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]chromen-2-one has a molecular weight of 344.32 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]chromen-2-one is sourced from PubChem (CID 177419808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).