benzyl 2-chloro-5-[5-[(E)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate

C26H17ClN2O5 — CID 6264757

IUPACbenzyl 2-chloro-5-[5-[(E)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate
SMILESCC1=C(C#N)C(=O)NC(=O)/C1=C/c1ccc(-c2ccc(Cl)c(C(=O)OCc3ccccc3)c2)o1
InChIInChI=1S/C26H17ClN2O5/c1-15-19(24(30)29-25(31)21(15)13-28)12-18-8-10-23(34-18)17-7-9-22(27)20(11-17)26(32)33-14-16-5-3-2-4-6-16/h2-12H,14H2,1H3,(H,29,30,31)/b19-12+
InChIKeyVTEWGMLHNUCZMN-XDHOZWIPSA-N
MW472.88 g/mol
LogP4.84
Rot. Bonds5

About benzyl 2-chloro-5-[5-[(E)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate

benzyl 2-chloro-5-[5-[(E)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate (PubChem CID 6264757) has the molecular formula C26H17ClN2O5 and a molecular weight of 472.88 g/mol. Its IUPAC name is benzyl 2-chloro-5-[5-[(E)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namebenzyl 2-chloro-5-[5-[(E)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate
PubChem CID6264757
Molecular FormulaC26H17ClN2O5
Molecular Weight472.88 g/mol
Exact Mass472.08
IUPAC Namebenzyl 2-chloro-5-[5-[(E)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate
SMILESCC1=C(C#N)C(=O)NC(=O)/C1=C/c1ccc(-c2ccc(Cl)c(C(=O)OCc3ccccc3)c2)o1
InChIInChI=1S/C26H17ClN2O5/c1-15-19(24(30)29-25(31)21(15)13-28)12-18-8-10-23(34-18)17-7-9-22(27)20(11-17)26(32)33-14-16-5-3-2-4-6-16/h2-12H,14H2,1H3,(H,29,30,31)/b19-12+
InChIKeyVTEWGMLHNUCZMN-XDHOZWIPSA-N
XLogP4.84
TPSA109.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.88
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 2-chloro-5-[5-[(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate
CID 3157079
dibenzyl 5-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzene-1,3-dicarboxylate
CID 50886156
benzyl 5-bromo-2-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate
CID 50884251
2-chloro-5-[5-[(E)-[5-cyano-4-methyl-2,6-dioxo-1-(2-phenylethyl)-3-pyridinylidene]methyl]furan-2-yl]benzoic acid
CID 50884029
(5E)-4-methyl-2,6-dioxo-5-[[5-(4-phenyldiazenylphenyl)furan-2-yl]methylidene]pyridine-3-carbonitrile
CID 50883764
ethyl 2-chloro-5-[5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 3948974
benzyl 2-chloro-5-[5-[(Z)-[3-methyl-5-oxo-1-(2H-tetrazol-5-yl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoate
CID 21230871
(5Z)-5-[[5-(4-iodo-3-methylphenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 50886180
2-[5-[(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate
CID 3472759
(2-chlorophenyl)methyl 4-[5-[(Z)-(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate
CID 50886447
4-methyl-2,6-dioxo-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]pyridine-3-carbonitrile
CID 3952279
prop-2-enyl 2-chloro-5-[5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 6737591

Frequently Asked Questions

What is the IUPAC name of benzyl 2-chloro-5-[5-[(E)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate?
The IUPAC name of benzyl 2-chloro-5-[5-[(E)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate (CID 6264757) is benzyl 2-chloro-5-[5-[(E)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate.
What is the SMILES notation for benzyl 2-chloro-5-[5-[(E)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate?
The canonical SMILES for benzyl 2-chloro-5-[5-[(E)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate is CC1=C(C#N)C(=O)NC(=O)/C1=C/c1ccc(-c2ccc(Cl)c(C(=O)OCc3ccccc3)c2)o1.
What is the InChIKey of benzyl 2-chloro-5-[5-[(E)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate?
The InChIKey is VTEWGMLHNUCZMN-XDHOZWIPSA-N. The full InChI is InChI=1S/C26H17ClN2O5/c1-15-19(24(30)29-25(31)21(15)13-28)12-18-8-10-23(34-18)17-7-9-22(27)20(11-17)26(32)33-14-16-5-3-2-4-6-16/h2-12H,14H2,1H3,(H,29,30,31)/b19-12+.
What are the key properties of benzyl 2-chloro-5-[5-[(E)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate?
benzyl 2-chloro-5-[5-[(E)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate has a molecular weight of 472.88 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-chloro-5-[5-[(E)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate is sourced from PubChem (CID 6264757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).