(3E)-3-(imidazo[1,2-a]pyridin-3-ylmethylidene)-5-(3,4,5-trimethoxyphenyl)furan-2-one

C21H18N2O5 — CID 132537764

IUPAC(3E)-3-(imidazo[1,2-a]pyridin-3-ylmethylidene)-5-(3,4,5-trimethoxyphenyl)furan-2-one
SMILESCOc1cc(C2=C/C(=C\c3cnc4ccccn34)C(=O)O2)cc(OC)c1OC
InChIInChI=1S/C21H18N2O5/c1-25-17-9-13(10-18(26-2)20(17)27-3)16-11-14(21(24)28-16)8-15-12-22-19-6-4-5-7-23(15)19/h4-12H,1-3H3/b14-8+
InChIKeyAOWKKWWJRYKIPE-RIYZIHGNSA-N
MW378.38 g/mol
LogP3.34
Rot. Bonds5

About (3E)-3-(imidazo[1,2-a]pyridin-3-ylmethylidene)-5-(3,4,5-trimethoxyphenyl)furan-2-one

(3E)-3-(imidazo[1,2-a]pyridin-3-ylmethylidene)-5-(3,4,5-trimethoxyphenyl)furan-2-one (PubChem CID 132537764) has the molecular formula C21H18N2O5 and a molecular weight of 378.38 g/mol. Its IUPAC name is (3E)-3-(imidazo[1,2-a]pyridin-3-ylmethylidene)-5-(3,4,5-trimethoxyphenyl)furan-2-one.

Molecular Properties

Compound Name(3E)-3-(imidazo[1,2-a]pyridin-3-ylmethylidene)-5-(3,4,5-trimethoxyphenyl)furan-2-one
PubChem CID132537764
Molecular FormulaC21H18N2O5
Molecular Weight378.38 g/mol
Exact Mass378.12
IUPAC Name(3E)-3-(imidazo[1,2-a]pyridin-3-ylmethylidene)-5-(3,4,5-trimethoxyphenyl)furan-2-one
SMILESCOc1cc(C2=C/C(=C\c3cnc4ccccn34)C(=O)O2)cc(OC)c1OC
InChIInChI=1S/C21H18N2O5/c1-25-17-9-13(10-18(26-2)20(17)27-3)16-11-14(21(24)28-16)8-15-12-22-19-6-4-5-7-23(15)19/h4-12H,1-3H3/b14-8+
InChIKeyAOWKKWWJRYKIPE-RIYZIHGNSA-N
XLogP3.34
TPSA71.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-5-(3,4-dimethylphenyl)-3-[(3,4,5-trimethoxyphenyl)methylidene]furan-2-one
CID 5441770
(3Z)-5-(4-propan-2-ylphenyl)-3-[(3,4,5-trimethoxyphenyl)methylidene]furan-2-one
CID 6034938
(3E)-5-(6-methylnaphthalen-2-yl)-3-[(3,4,5-trimethoxyphenyl)methylidene]furan-2-one
CID 2261084
(5Z)-5-(imidazo[1,2-a]pyridin-3-ylmethylidene)-2-methoxy-3-phenylimidazol-4-one
CID 10805494
5-(3,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methylidene]furan-2-one
CID 899734
3-[(2,3-dimethoxyphenyl)methylidene]-5-(4-methylphenyl)furan-2-one
CID 867927
(3Z)-3-[[1-(2-fluorophenyl)pyrrol-2-yl]methylidene]-5-(4-methoxyphenyl)furan-2-one
CID 2296420
(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-5-(4-phenoxyphenyl)furan-2-one
CID 1111705
3-[(3,4-dimethoxyphenyl)methylidene]-5-(3,4-dimethylphenyl)furan-2-one
CID 809096
5-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methylidene]furan-2-one
CID 3120316
(3E)-3-[(3-methoxy-4-methylphenyl)methylidene]-5-(4-methoxyphenyl)furan-2-one
CID 750855
3-[(3-methoxy-4-methylphenyl)methylidene]-5-(4-phenoxyphenyl)furan-2-one
CID 3123618

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(imidazo[1,2-a]pyridin-3-ylmethylidene)-5-(3,4,5-trimethoxyphenyl)furan-2-one?
The IUPAC name of (3E)-3-(imidazo[1,2-a]pyridin-3-ylmethylidene)-5-(3,4,5-trimethoxyphenyl)furan-2-one (CID 132537764) is (3E)-3-(imidazo[1,2-a]pyridin-3-ylmethylidene)-5-(3,4,5-trimethoxyphenyl)furan-2-one.
What is the SMILES notation for (3E)-3-(imidazo[1,2-a]pyridin-3-ylmethylidene)-5-(3,4,5-trimethoxyphenyl)furan-2-one?
The canonical SMILES for (3E)-3-(imidazo[1,2-a]pyridin-3-ylmethylidene)-5-(3,4,5-trimethoxyphenyl)furan-2-one is COc1cc(C2=C/C(=C\c3cnc4ccccn34)C(=O)O2)cc(OC)c1OC.
What is the InChIKey of (3E)-3-(imidazo[1,2-a]pyridin-3-ylmethylidene)-5-(3,4,5-trimethoxyphenyl)furan-2-one?
The InChIKey is AOWKKWWJRYKIPE-RIYZIHGNSA-N. The full InChI is InChI=1S/C21H18N2O5/c1-25-17-9-13(10-18(26-2)20(17)27-3)16-11-14(21(24)28-16)8-15-12-22-19-6-4-5-7-23(15)19/h4-12H,1-3H3/b14-8+.
What are the key properties of (3E)-3-(imidazo[1,2-a]pyridin-3-ylmethylidene)-5-(3,4,5-trimethoxyphenyl)furan-2-one?
(3E)-3-(imidazo[1,2-a]pyridin-3-ylmethylidene)-5-(3,4,5-trimethoxyphenyl)furan-2-one has a molecular weight of 378.38 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(imidazo[1,2-a]pyridin-3-ylmethylidene)-5-(3,4,5-trimethoxyphenyl)furan-2-one is sourced from PubChem (CID 132537764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).