6-methyl-4-[(E)-(2-oxo-5-phenylfuran-3-ylidene)methyl]chromen-2-one

C21H14O4 — CID 11580746

IUPAC6-methyl-4-[(E)-(2-oxo-5-phenylfuran-3-ylidene)methyl]chromen-2-one
SMILESCc1ccc2oc(=O)cc(/C=C3\C=C(c4ccccc4)OC3=O)c2c1
InChIInChI=1S/C21H14O4/c1-13-7-8-18-17(9-13)15(12-20(22)24-18)10-16-11-19(25-21(16)23)14-5-3-2-4-6-14/h2-12H,1H3/b16-10+
InChIKeyFBPXKUDNJQEEAD-MHWRWJLKSA-N
MW330.34 g/mol
LogP4.08
Rot. Bonds2

About 6-methyl-4-[(E)-(2-oxo-5-phenylfuran-3-ylidene)methyl]chromen-2-one

6-methyl-4-[(E)-(2-oxo-5-phenylfuran-3-ylidene)methyl]chromen-2-one (PubChem CID 11580746) has the molecular formula C21H14O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is 6-methyl-4-[(E)-(2-oxo-5-phenylfuran-3-ylidene)methyl]chromen-2-one.

Molecular Properties

Compound Name6-methyl-4-[(E)-(2-oxo-5-phenylfuran-3-ylidene)methyl]chromen-2-one
PubChem CID11580746
Molecular FormulaC21H14O4
Molecular Weight330.34 g/mol
Exact Mass330.09
IUPAC Name6-methyl-4-[(E)-(2-oxo-5-phenylfuran-3-ylidene)methyl]chromen-2-one
SMILESCc1ccc2oc(=O)cc(/C=C3\C=C(c4ccccc4)OC3=O)c2c1
InChIInChI=1S/C21H14O4/c1-13-7-8-18-17(9-13)15(12-20(22)24-18)10-16-11-19(25-21(16)23)14-5-3-2-4-6-14/h2-12H,1H3/b16-10+
InChIKeyFBPXKUDNJQEEAD-MHWRWJLKSA-N
XLogP4.08
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[(2-bromophenyl)methylidene]-5-phenylfuran-2-one
CID 888387
(3Z)-3-[(2-hydroxyphenyl)methylidene]-5-phenylfuran-2-one
CID 6272528
(3Z)-3-[(4-methoxy-2-methylphenyl)methylidene]-5-(4-methylphenyl)furan-2-one
CID 2263582
3-[(E)-(2-oxo-5-phenylfuran-3-ylidene)methyl]chromen-4-one
CID 172635246
(3E)-3-(anthracen-9-ylmethylidene)-5-(4-phenylphenyl)furan-2-one
CID 11091173
3-[(2,5-dimethoxyphenyl)methylidene]-5-(4-methylphenyl)furan-2-one
CID 2860642
(3E)-5-(4-methylphenyl)-3-[(3-methylthiophen-2-yl)methylidene]furan-2-one
CID 126057956
2-methyl-7-phenylxanthen-9-one
CID 123326805
(3Z)-5-(6-methylnaphthalen-2-yl)-3-[(2-nitrophenyl)methylidene]furan-2-one
CID 2260903
6-methyl-4-(2-phenylethynyl)chromen-2-one
CID 102263327
(3E)-3-(dimethylaminomethylidene)-5-phenylfuran-2-one
CID 762462
(3E)-3-[(4-fluorophenyl)methylidene]-5-phenylfuran-2-one
CID 5394659

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-[(E)-(2-oxo-5-phenylfuran-3-ylidene)methyl]chromen-2-one?
The IUPAC name of 6-methyl-4-[(E)-(2-oxo-5-phenylfuran-3-ylidene)methyl]chromen-2-one (CID 11580746) is 6-methyl-4-[(E)-(2-oxo-5-phenylfuran-3-ylidene)methyl]chromen-2-one.
What is the SMILES notation for 6-methyl-4-[(E)-(2-oxo-5-phenylfuran-3-ylidene)methyl]chromen-2-one?
The canonical SMILES for 6-methyl-4-[(E)-(2-oxo-5-phenylfuran-3-ylidene)methyl]chromen-2-one is Cc1ccc2oc(=O)cc(/C=C3\C=C(c4ccccc4)OC3=O)c2c1.
What is the InChIKey of 6-methyl-4-[(E)-(2-oxo-5-phenylfuran-3-ylidene)methyl]chromen-2-one?
The InChIKey is FBPXKUDNJQEEAD-MHWRWJLKSA-N. The full InChI is InChI=1S/C21H14O4/c1-13-7-8-18-17(9-13)15(12-20(22)24-18)10-16-11-19(25-21(16)23)14-5-3-2-4-6-14/h2-12H,1H3/b16-10+.
What are the key properties of 6-methyl-4-[(E)-(2-oxo-5-phenylfuran-3-ylidene)methyl]chromen-2-one?
6-methyl-4-[(E)-(2-oxo-5-phenylfuran-3-ylidene)methyl]chromen-2-one has a molecular weight of 330.34 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-[(E)-(2-oxo-5-phenylfuran-3-ylidene)methyl]chromen-2-one is sourced from PubChem (CID 11580746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).