propan-2-yl 4-[[(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate

C30H30N2O6 — CID 108724047

IUPACpropan-2-yl 4-[[(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate
SMILESCCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccc(C(=O)OC(C)C)cc3)C2c2cccnc2)c1
InChIInChI=1S/C30H30N2O6/c1-4-15-37-24-9-5-7-22(16-24)27(33)25-26(23-8-6-14-31-17-23)32(29(35)28(25)34)18-20-10-12-21(13-11-20)30(36)38-19(2)3/h5-14,16-17,19,26,33H,4,15,18H2,1-3H3/b27-25+
InChIKeyXBDXUGIRFPLFQR-IMVLJIQESA-N
MW514.58 g/mol
LogP5.06
Rot. Bonds9

About propan-2-yl 4-[[(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate

propan-2-yl 4-[[(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate (PubChem CID 108724047) has the molecular formula C30H30N2O6 and a molecular weight of 514.58 g/mol. Its IUPAC name is propan-2-yl 4-[[(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[[(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate
PubChem CID108724047
Molecular FormulaC30H30N2O6
Molecular Weight514.58 g/mol
Exact Mass514.21
IUPAC Namepropan-2-yl 4-[[(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate
SMILESCCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccc(C(=O)OC(C)C)cc3)C2c2cccnc2)c1
InChIInChI=1S/C30H30N2O6/c1-4-15-37-24-9-5-7-22(16-24)27(33)25-26(23-8-6-14-31-17-23)32(29(35)28(25)34)18-20-10-12-21(13-11-20)30(36)38-19(2)3/h5-14,16-17,19,26,33H,4,15,18H2,1-3H3/b27-25+
InChIKeyXBDXUGIRFPLFQR-IMVLJIQESA-N
XLogP5.06
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.58
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

propyl 4-[[(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate
CID 108724134
(4E)-1-benzyl-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 6301615
propyl 4-[[(4E)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate
CID 108724173
propan-2-yl 4-[[(4Z)-4-[hydroxy(naphthalen-1-yl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate
CID 108724074
4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3302513
propyl 4-[[(4E)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate
CID 108724171
propyl 4-[[(4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate
CID 108724190
propyl 4-[[(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate
CID 108724146
4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3314116
4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3304776
4-[(3-butoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3312281
ethyl 4-[[(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate
CID 108692600

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate?
The IUPAC name of propan-2-yl 4-[[(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate (CID 108724047) is propan-2-yl 4-[[(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate.
What is the SMILES notation for propan-2-yl 4-[[(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate?
The canonical SMILES for propan-2-yl 4-[[(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate is CCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccc(C(=O)OC(C)C)cc3)C2c2cccnc2)c1.
What is the InChIKey of propan-2-yl 4-[[(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate?
The InChIKey is XBDXUGIRFPLFQR-IMVLJIQESA-N. The full InChI is InChI=1S/C30H30N2O6/c1-4-15-37-24-9-5-7-22(16-24)27(33)25-26(23-8-6-14-31-17-23)32(29(35)28(25)34)18-20-10-12-21(13-11-20)30(36)38-19(2)3/h5-14,16-17,19,26,33H,4,15,18H2,1-3H3/b27-25+.
What are the key properties of propan-2-yl 4-[[(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate?
propan-2-yl 4-[[(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate has a molecular weight of 514.58 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate is sourced from PubChem (CID 108724047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).