butyl 3-[5-[(Z)-[5-cyano-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate

C25H24N2O6 — CID 46499599

IUPACbutyl 3-[5-[(Z)-[5-cyano-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate
SMILESCCCCOC(=O)c1cccc(-c2ccc(/C=C3\C(=O)N(CCO)C(=O)C(C#N)=C3C)o2)c1
InChIInChI=1S/C25H24N2O6/c1-3-4-12-32-25(31)18-7-5-6-17(13-18)22-9-8-19(33-22)14-20-16(2)21(15-26)24(30)27(10-11-28)23(20)29/h5-9,13-14,28H,3-4,10-12H2,1-2H3/b20-14-
InChIKeyHQMKGBYHVDYFBP-ZHZULCJRSA-N
MW448.48 g/mol
LogP3.49
Rot. Bonds8

About butyl 3-[5-[(Z)-[5-cyano-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate

butyl 3-[5-[(Z)-[5-cyano-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate (PubChem CID 46499599) has the molecular formula C25H24N2O6 and a molecular weight of 448.48 g/mol. Its IUPAC name is butyl 3-[5-[(Z)-[5-cyano-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namebutyl 3-[5-[(Z)-[5-cyano-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate
PubChem CID46499599
Molecular FormulaC25H24N2O6
Molecular Weight448.48 g/mol
Exact Mass448.16
IUPAC Namebutyl 3-[5-[(Z)-[5-cyano-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate
SMILESCCCCOC(=O)c1cccc(-c2ccc(/C=C3\C(=O)N(CCO)C(=O)C(C#N)=C3C)o2)c1
InChIInChI=1S/C25H24N2O6/c1-3-4-12-32-25(31)18-7-5-6-17(13-18)22-9-8-19(33-22)14-20-16(2)21(15-26)24(30)27(10-11-28)23(20)29/h5-9,13-14,28H,3-4,10-12H2,1-2H3/b20-14-
InChIKeyHQMKGBYHVDYFBP-ZHZULCJRSA-N
XLogP3.49
TPSA120.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-[5-[(Z)-[5-cyano-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butyl 3-[5-[(Z)-[5-cyano-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate?
The IUPAC name of butyl 3-[5-[(Z)-[5-cyano-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate (CID 46499599) is butyl 3-[5-[(Z)-[5-cyano-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate.
What is the SMILES notation for butyl 3-[5-[(Z)-[5-cyano-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate?
The canonical SMILES for butyl 3-[5-[(Z)-[5-cyano-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate is CCCCOC(=O)c1cccc(-c2ccc(/C=C3\C(=O)N(CCO)C(=O)C(C#N)=C3C)o2)c1.
What is the InChIKey of butyl 3-[5-[(Z)-[5-cyano-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate?
The InChIKey is HQMKGBYHVDYFBP-ZHZULCJRSA-N. The full InChI is InChI=1S/C25H24N2O6/c1-3-4-12-32-25(31)18-7-5-6-17(13-18)22-9-8-19(33-22)14-20-16(2)21(15-26)24(30)27(10-11-28)23(20)29/h5-9,13-14,28H,3-4,10-12H2,1-2H3/b20-14-.
What are the key properties of butyl 3-[5-[(Z)-[5-cyano-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate?
butyl 3-[5-[(Z)-[5-cyano-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate has a molecular weight of 448.48 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[5-[(Z)-[5-cyano-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 46499599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).