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

C20H13ClN2O5 — CID 21234795

IUPACmethyl 2-chloro-5-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate
SMILESCOC(=O)c1cc(-c2ccc(/C=C3\C(=O)NC(=O)C(C#N)=C3C)o2)ccc1Cl
InChIInChI=1S/C20H13ClN2O5/c1-10-13(18(24)23-19(25)15(10)9-22)8-12-4-6-17(28-12)11-3-5-16(21)14(7-11)20(26)27-2/h3-8H,1-2H3,(H,23,24,25)/b13-8-
InChIKeyMZPCPPAFHQKUBV-JYRVWZFOSA-N
MW396.79 g/mol
LogP3.27
Rot. Bonds3

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

methyl 2-chloro-5-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate (PubChem CID 21234795) has the molecular formula C20H13ClN2O5 and a molecular weight of 396.79 g/mol. Its IUPAC name is methyl 2-chloro-5-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate
PubChem CID21234795
Molecular FormulaC20H13ClN2O5
Molecular Weight396.79 g/mol
Exact Mass396.05
IUPAC Namemethyl 2-chloro-5-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate
SMILESCOC(=O)c1cc(-c2ccc(/C=C3\C(=O)NC(=O)C(C#N)=C3C)o2)ccc1Cl
InChIInChI=1S/C20H13ClN2O5/c1-10-13(18(24)23-19(25)15(10)9-22)8-12-4-6-17(28-12)11-3-5-16(21)14(7-11)20(26)27-2/h3-8H,1-2H3,(H,23,24,25)/b13-8-
InChIKeyMZPCPPAFHQKUBV-JYRVWZFOSA-N
XLogP3.27
TPSA109.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.79
LogP ≤ 53.27
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate?
The IUPAC name of methyl 2-chloro-5-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate (CID 21234795) is methyl 2-chloro-5-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate?
The canonical SMILES for methyl 2-chloro-5-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate is COC(=O)c1cc(-c2ccc(/C=C3\C(=O)NC(=O)C(C#N)=C3C)o2)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate?
The InChIKey is MZPCPPAFHQKUBV-JYRVWZFOSA-N. The full InChI is InChI=1S/C20H13ClN2O5/c1-10-13(18(24)23-19(25)15(10)9-22)8-12-4-6-17(28-12)11-3-5-16(21)14(7-11)20(26)27-2/h3-8H,1-2H3,(H,23,24,25)/b13-8-.
What are the key properties of methyl 2-chloro-5-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate?
methyl 2-chloro-5-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate has a molecular weight of 396.79 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate is sourced from PubChem (CID 21234795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).