butyl 5-bromo-2-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate

C23H19BrN2O5 — CID 50884093

IUPACbutyl 5-bromo-2-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate
SMILESCCCCOC(=O)c1cc(Br)ccc1-c1ccc(/C=C2\C(=O)NC(=O)C(C#N)=C2C)o1
InChIInChI=1S/C23H19BrN2O5/c1-3-4-9-30-23(29)18-10-14(24)5-7-16(18)20-8-6-15(31-20)11-17-13(2)19(12-25)22(28)26-21(17)27/h5-8,10-11H,3-4,9H2,1-2H3,(H,26,27,28)/b17-11-
InChIKeyFWFJUBFEQHQJFT-BOPFTXTBSA-N
MW483.32 g/mol
LogP4.55
Rot. Bonds6

About butyl 5-bromo-2-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate

butyl 5-bromo-2-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate (PubChem CID 50884093) has the molecular formula C23H19BrN2O5 and a molecular weight of 483.32 g/mol. Its IUPAC name is butyl 5-bromo-2-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namebutyl 5-bromo-2-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate
PubChem CID50884093
Molecular FormulaC23H19BrN2O5
Molecular Weight483.32 g/mol
Exact Mass482.05
IUPAC Namebutyl 5-bromo-2-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate
SMILESCCCCOC(=O)c1cc(Br)ccc1-c1ccc(/C=C2\C(=O)NC(=O)C(C#N)=C2C)o1
InChIInChI=1S/C23H19BrN2O5/c1-3-4-9-30-23(29)18-10-14(24)5-7-16(18)20-8-6-15(31-20)11-17-13(2)19(12-25)22(28)26-21(17)27/h5-8,10-11H,3-4,9H2,1-2H3,(H,26,27,28)/b17-11-
InChIKeyFWFJUBFEQHQJFT-BOPFTXTBSA-N
XLogP4.55
TPSA109.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.32
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_C(11)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze butyl 5-bromo-2-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

benzyl 5-bromo-2-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate
CID 50884251
propan-2-yl 5-bromo-2-[5-[(E)-(5-cyano-1-ethyl-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate
CID 50886866
2-[5-[(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate
CID 3472759
propan-2-yl 5-bromo-2-[5-[(E)-[5-cyano-4-methyl-1-(2-methylpropyl)-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate
CID 50886704
prop-2-enyl 2-chloro-5-[5-[(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate
CID 3157079
benzyl 2-chloro-5-[5-[(E)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate
CID 6264757
(5Z)-4-methyl-5-[(5-naphthalen-1-ylfuran-2-yl)methylidene]-2,6-dioxopyridine-3-carbonitrile
CID 7320602
(5Z)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 5292569
dibenzyl 5-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzene-1,3-dicarboxylate
CID 50886156
(5Z)-5-[[5-(2-iodophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 50886157
(5E)-5-[[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-propylpyridine-3-carbonitrile
CID 50885519
ethyl 5-bromo-2-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate
CID 50883710

Frequently Asked Questions

What is the IUPAC name of butyl 5-bromo-2-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate?
The IUPAC name of butyl 5-bromo-2-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate (CID 50884093) is butyl 5-bromo-2-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate.
What is the SMILES notation for butyl 5-bromo-2-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate?
The canonical SMILES for butyl 5-bromo-2-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate is CCCCOC(=O)c1cc(Br)ccc1-c1ccc(/C=C2\C(=O)NC(=O)C(C#N)=C2C)o1.
What is the InChIKey of butyl 5-bromo-2-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate?
The InChIKey is FWFJUBFEQHQJFT-BOPFTXTBSA-N. The full InChI is InChI=1S/C23H19BrN2O5/c1-3-4-9-30-23(29)18-10-14(24)5-7-16(18)20-8-6-15(31-20)11-17-13(2)19(12-25)22(28)26-21(17)27/h5-8,10-11H,3-4,9H2,1-2H3,(H,26,27,28)/b17-11-.
What are the key properties of butyl 5-bromo-2-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate?
butyl 5-bromo-2-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate has a molecular weight of 483.32 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5-bromo-2-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate is sourced from PubChem (CID 50884093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).