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

C22H18N2O5 — CID 21234796

IUPACpropan-2-yl 3-[5-[(Z)-(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(-c2cccc(C(=O)OC(C)C)c2)o1
InChIInChI=1S/C22H18N2O5/c1-12(2)28-22(27)15-6-4-5-14(9-15)19-8-7-16(29-19)10-17-13(3)18(11-23)21(26)24-20(17)25/h4-10,12H,1-3H3,(H,24,25,26)/b17-10-
InChIKeyVKNJMWNLQCXWFJ-YVLHZVERSA-N
MW390.40 g/mol
LogP3.39
Rot. Bonds4

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

propan-2-yl 3-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate (PubChem CID 21234796) has the molecular formula C22H18N2O5 and a molecular weight of 390.40 g/mol. Its IUPAC name is propan-2-yl 3-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 3-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate
PubChem CID21234796
Molecular FormulaC22H18N2O5
Molecular Weight390.40 g/mol
Exact Mass390.12
IUPAC Namepropan-2-yl 3-[5-[(Z)-(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(-c2cccc(C(=O)OC(C)C)c2)o1
InChIInChI=1S/C22H18N2O5/c1-12(2)28-22(27)15-6-4-5-14(9-15)19-8-7-16(29-19)10-17-13(3)18(11-23)21(26)24-20(17)25/h4-10,12H,1-3H3,(H,24,25,26)/b17-10-
InChIKeyVKNJMWNLQCXWFJ-YVLHZVERSA-N
XLogP3.39
TPSA109.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 53.39
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 propan-2-yl 3-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate?
The IUPAC name of propan-2-yl 3-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate (CID 21234796) is propan-2-yl 3-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate.
What is the SMILES notation for propan-2-yl 3-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate?
The canonical SMILES for propan-2-yl 3-[5-[(Z)-(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(-c2cccc(C(=O)OC(C)C)c2)o1.
What is the InChIKey of propan-2-yl 3-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate?
The InChIKey is VKNJMWNLQCXWFJ-YVLHZVERSA-N. The full InChI is InChI=1S/C22H18N2O5/c1-12(2)28-22(27)15-6-4-5-14(9-15)19-8-7-16(29-19)10-17-13(3)18(11-23)21(26)24-20(17)25/h4-10,12H,1-3H3,(H,24,25,26)/b17-10-.
What are the key properties of propan-2-yl 3-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate?
propan-2-yl 3-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate has a molecular weight of 390.40 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[5-[(Z)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate is sourced from PubChem (CID 21234796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).