propan-2-yl 4-[5-[(E)-[5-cyano-1-(2-hydroxypropyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate

C25H24N2O6 — CID 6381772

IUPACpropan-2-yl 4-[5-[(E)-[5-cyano-1-(2-hydroxypropyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate
SMILESCC1=C(C#N)C(=O)N(CC(C)O)C(=O)/C1=C/c1ccc(-c2ccc(C(=O)OC(C)C)cc2)o1
InChIInChI=1S/C25H24N2O6/c1-14(2)32-25(31)18-7-5-17(6-8-18)22-10-9-19(33-22)11-20-16(4)21(12-26)24(30)27(23(20)29)13-15(3)28/h5-11,14-15,28H,13H2,1-4H3/b20-11+
InChIKeyGBMPAQNWYHEWOZ-RGVLZGJSSA-N
MW448.48 g/mol
LogP3.48
Rot. Bonds6

About propan-2-yl 4-[5-[(E)-[5-cyano-1-(2-hydroxypropyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate

propan-2-yl 4-[5-[(E)-[5-cyano-1-(2-hydroxypropyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate (PubChem CID 6381772) has the molecular formula C25H24N2O6 and a molecular weight of 448.48 g/mol. Its IUPAC name is propan-2-yl 4-[5-[(E)-[5-cyano-1-(2-hydroxypropyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[5-[(E)-[5-cyano-1-(2-hydroxypropyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate
PubChem CID6381772
Molecular FormulaC25H24N2O6
Molecular Weight448.48 g/mol
Exact Mass448.16
IUPAC Namepropan-2-yl 4-[5-[(E)-[5-cyano-1-(2-hydroxypropyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate
SMILESCC1=C(C#N)C(=O)N(CC(C)O)C(=O)/C1=C/c1ccc(-c2ccc(C(=O)OC(C)C)cc2)o1
InChIInChI=1S/C25H24N2O6/c1-14(2)32-25(31)18-7-5-17(6-8-18)22-10-9-19(33-22)11-20-16(4)21(12-26)24(30)27(23(20)29)13-15(3)28/h5-11,14-15,28H,13H2,1-4H3/b20-11+
InChIKeyGBMPAQNWYHEWOZ-RGVLZGJSSA-N
XLogP3.48
TPSA120.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 propan-2-yl 4-[5-[(E)-[5-cyano-1-(2-hydroxypropyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate?
The IUPAC name of propan-2-yl 4-[5-[(E)-[5-cyano-1-(2-hydroxypropyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate (CID 6381772) is propan-2-yl 4-[5-[(E)-[5-cyano-1-(2-hydroxypropyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate.
What is the SMILES notation for propan-2-yl 4-[5-[(E)-[5-cyano-1-(2-hydroxypropyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate?
The canonical SMILES for propan-2-yl 4-[5-[(E)-[5-cyano-1-(2-hydroxypropyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate is CC1=C(C#N)C(=O)N(CC(C)O)C(=O)/C1=C/c1ccc(-c2ccc(C(=O)OC(C)C)cc2)o1.
What is the InChIKey of propan-2-yl 4-[5-[(E)-[5-cyano-1-(2-hydroxypropyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate?
The InChIKey is GBMPAQNWYHEWOZ-RGVLZGJSSA-N. The full InChI is InChI=1S/C25H24N2O6/c1-14(2)32-25(31)18-7-5-17(6-8-18)22-10-9-19(33-22)11-20-16(4)21(12-26)24(30)27(23(20)29)13-15(3)28/h5-11,14-15,28H,13H2,1-4H3/b20-11+.
What are the key properties of propan-2-yl 4-[5-[(E)-[5-cyano-1-(2-hydroxypropyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate?
propan-2-yl 4-[5-[(E)-[5-cyano-1-(2-hydroxypropyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate has a molecular weight of 448.48 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[5-[(E)-[5-cyano-1-(2-hydroxypropyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 6381772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).