(3E)-3-(anthracen-9-ylmethylidene)-5-(2,5-dimethoxyphenyl)furan-2-one

C27H20O4 — CID 6313006

IUPAC(3E)-3-(anthracen-9-ylmethylidene)-5-(2,5-dimethoxyphenyl)furan-2-one
SMILESCOc1ccc(OC)c(C2=C/C(=C\c3c4ccccc4cc4ccccc34)C(=O)O2)c1
InChIInChI=1S/C27H20O4/c1-29-20-11-12-25(30-2)24(16-20)26-15-19(27(28)31-26)14-23-21-9-5-3-7-17(21)13-18-8-4-6-10-22(18)23/h3-16H,1-2H3/b19-14+
InChIKeyKOUFYWOQSIEVHH-XMHGGMMESA-N
MW408.45 g/mol
LogP5.99
Rot. Bonds4

About (3E)-3-(anthracen-9-ylmethylidene)-5-(2,5-dimethoxyphenyl)furan-2-one

(3E)-3-(anthracen-9-ylmethylidene)-5-(2,5-dimethoxyphenyl)furan-2-one (PubChem CID 6313006) has the molecular formula C27H20O4 and a molecular weight of 408.45 g/mol. Its IUPAC name is (3E)-3-(anthracen-9-ylmethylidene)-5-(2,5-dimethoxyphenyl)furan-2-one.

Molecular Properties

Compound Name(3E)-3-(anthracen-9-ylmethylidene)-5-(2,5-dimethoxyphenyl)furan-2-one
PubChem CID6313006
Molecular FormulaC27H20O4
Molecular Weight408.45 g/mol
Exact Mass408.14
IUPAC Name(3E)-3-(anthracen-9-ylmethylidene)-5-(2,5-dimethoxyphenyl)furan-2-one
SMILESCOc1ccc(OC)c(C2=C/C(=C\c3c4ccccc4cc4ccccc34)C(=O)O2)c1
InChIInChI=1S/C27H20O4/c1-29-20-11-12-25(30-2)24(16-20)26-15-19(27(28)31-26)14-23-21-9-5-3-7-17(21)13-18-8-4-6-10-22(18)23/h3-16H,1-2H3/b19-14+
InChIKeyKOUFYWOQSIEVHH-XMHGGMMESA-N
XLogP5.99
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.45
LogP ≤ 55.99
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

(3Z)-3-[(2,5-dimethoxyphenyl)methylidene]-5-naphthalen-1-ylfuran-2-one
CID 1355944
5-(2,5-dimethoxyphenyl)-3-(furan-2-ylmethylidene)furan-2-one
CID 782127
(3E)-5-(2,5-dimethoxyphenyl)-3-[(4-ethoxyphenyl)methylidene]furan-2-one
CID 2256976
(3E)-5-(2,5-dimethoxyphenyl)-3-[(2-nitrophenyl)methylidene]furan-2-one
CID 2256899
(3Z)-5-(2,5-dimethoxyphenyl)-3-[(4-nitrophenyl)methylidene]furan-2-one
CID 2258161
methyl 4-[[5-(2,5-dimethoxyphenyl)-2-oxofuran-3-ylidene]methyl]benzoate
CID 1356530
(3E)-3-[(2-methoxynaphthalen-1-yl)methylidene]-5-(6-methylnaphthalen-2-yl)furan-2-one
CID 2260460
3-benzylidene-5-(2,4-dimethoxyphenyl)furan-2-one
CID 867776
(3E)-3-(anthracen-9-ylmethylidene)-5-(4-phenylphenyl)furan-2-one
CID 11091173
(3E)-3-[(2,5-dimethoxyphenyl)methylidene]-5-(2,4-dimethylphenyl)furan-2-one
CID 20831433
(3Z)-3-[(2,4-dimethoxyphenyl)methylidene]-5-phenylfuran-2-one
CID 754604
(3E)-5-(2,4-dimethoxyphenyl)-3-[(3-methoxy-4-methylphenyl)methylidene]furan-2-one
CID 1109958

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(anthracen-9-ylmethylidene)-5-(2,5-dimethoxyphenyl)furan-2-one?
The IUPAC name of (3E)-3-(anthracen-9-ylmethylidene)-5-(2,5-dimethoxyphenyl)furan-2-one (CID 6313006) is (3E)-3-(anthracen-9-ylmethylidene)-5-(2,5-dimethoxyphenyl)furan-2-one.
What is the SMILES notation for (3E)-3-(anthracen-9-ylmethylidene)-5-(2,5-dimethoxyphenyl)furan-2-one?
The canonical SMILES for (3E)-3-(anthracen-9-ylmethylidene)-5-(2,5-dimethoxyphenyl)furan-2-one is COc1ccc(OC)c(C2=C/C(=C\c3c4ccccc4cc4ccccc34)C(=O)O2)c1.
What is the InChIKey of (3E)-3-(anthracen-9-ylmethylidene)-5-(2,5-dimethoxyphenyl)furan-2-one?
The InChIKey is KOUFYWOQSIEVHH-XMHGGMMESA-N. The full InChI is InChI=1S/C27H20O4/c1-29-20-11-12-25(30-2)24(16-20)26-15-19(27(28)31-26)14-23-21-9-5-3-7-17(21)13-18-8-4-6-10-22(18)23/h3-16H,1-2H3/b19-14+.
What are the key properties of (3E)-3-(anthracen-9-ylmethylidene)-5-(2,5-dimethoxyphenyl)furan-2-one?
(3E)-3-(anthracen-9-ylmethylidene)-5-(2,5-dimethoxyphenyl)furan-2-one has a molecular weight of 408.45 g/mol, XLogP of 5.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(anthracen-9-ylmethylidene)-5-(2,5-dimethoxyphenyl)furan-2-one is sourced from PubChem (CID 6313006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).