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

C22H17ClN2O5 — CID 6070392

IUPACpropan-2-yl 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)OC(C)C)c2)o1
InChIInChI=1S/C22H17ClN2O5/c1-11(2)29-22(28)16-8-13(4-6-18(16)23)19-7-5-14(30-19)9-15-12(3)17(10-24)21(27)25-20(15)26/h4-9,11H,1-3H3,(H,25,26,27)/b15-9+
InChIKeyWHZAJAVTVJZBTR-OQLLNIDSSA-N
MW424.84 g/mol
LogP4.05
Rot. Bonds4

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

propan-2-yl 2-chloro-5-[5-[(E)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate (PubChem CID 6070392) has the molecular formula C22H17ClN2O5 and a molecular weight of 424.84 g/mol. Its IUPAC name is propan-2-yl 2-chloro-5-[5-[(E)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 2-chloro-5-[5-[(E)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate
PubChem CID6070392
Molecular FormulaC22H17ClN2O5
Molecular Weight424.84 g/mol
Exact Mass424.08
IUPAC Namepropan-2-yl 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)OC(C)C)c2)o1
InChIInChI=1S/C22H17ClN2O5/c1-11(2)29-22(28)16-8-13(4-6-18(16)23)19-7-5-14(30-19)9-15-12(3)17(10-24)21(27)25-20(15)26/h4-9,11H,1-3H3,(H,25,26,27)/b15-9+
InChIKeyWHZAJAVTVJZBTR-OQLLNIDSSA-N
XLogP4.05
TPSA109.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.84
LogP ≤ 54.05
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 2-chloro-5-[5-[(E)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate?
The IUPAC name of propan-2-yl 2-chloro-5-[5-[(E)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate (CID 6070392) is propan-2-yl 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 propan-2-yl 2-chloro-5-[5-[(E)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate?
The canonical SMILES for propan-2-yl 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)OC(C)C)c2)o1.
What is the InChIKey of propan-2-yl 2-chloro-5-[5-[(E)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate?
The InChIKey is WHZAJAVTVJZBTR-OQLLNIDSSA-N. The full InChI is InChI=1S/C22H17ClN2O5/c1-11(2)29-22(28)16-8-13(4-6-18(16)23)19-7-5-14(30-19)9-15-12(3)17(10-24)21(27)25-20(15)26/h4-9,11H,1-3H3,(H,25,26,27)/b15-9+.
What are the key properties of propan-2-yl 2-chloro-5-[5-[(E)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate?
propan-2-yl 2-chloro-5-[5-[(E)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate has a molecular weight of 424.84 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-chloro-5-[5-[(E)-(5-cyano-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate is sourced from PubChem (CID 6070392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).