propan-2-yl 4-[(3Z)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate

C29H27NO8 — CID 108708453

IUPACpropan-2-yl 4-[(3Z)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C(=O)OC(C)C)cc3)C2c2ccc(O)cc2)cc1OC
InChIInChI=1S/C29H27NO8/c1-16(2)38-29(35)18-5-10-20(11-6-18)30-25(17-7-12-21(31)13-8-17)24(27(33)28(30)34)26(32)19-9-14-22(36-3)23(15-19)37-4/h5-16,25,31-32H,1-4H3/b26-24-
InChIKeyJQZJOKYNIDSMFQ-LCUIJRPUSA-N
MW517.53 g/mol
LogP4.60
Rot. Bonds7

About propan-2-yl 4-[(3Z)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate

propan-2-yl 4-[(3Z)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 108708453) has the molecular formula C29H27NO8 and a molecular weight of 517.53 g/mol. Its IUPAC name is propan-2-yl 4-[(3Z)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[(3Z)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID108708453
Molecular FormulaC29H27NO8
Molecular Weight517.53 g/mol
Exact Mass517.17
IUPAC Namepropan-2-yl 4-[(3Z)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C(=O)OC(C)C)cc3)C2c2ccc(O)cc2)cc1OC
InChIInChI=1S/C29H27NO8/c1-16(2)38-29(35)18-5-10-20(11-6-18)30-25(17-7-12-21(31)13-8-17)24(27(33)28(30)34)26(32)19-9-14-22(36-3)23(15-19)37-4/h5-16,25,31-32H,1-4H3/b26-24-
InChIKeyJQZJOKYNIDSMFQ-LCUIJRPUSA-N
XLogP4.60
TPSA122.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.53
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

(4E)-1-(3-chloro-4-methoxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108668954
propan-2-yl 4-[(3Z)-3-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108708499
methyl 4-[(3Z)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108683368
(4E,5S)-5-(3,4-dimethoxyphenyl)-1-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 5442046
propan-2-yl 4-[(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate
CID 108674037
propan-2-yl 4-[(3Z)-3-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108713812
propan-2-yl 4-[(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate
CID 108674033
propan-2-yl 4-[(4Z)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate
CID 108674039
propan-2-yl 3-[(3E)-3-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108708582
propan-2-yl 4-[(4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate
CID 108672383
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108649187
4-[(3Z)-3-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108583012

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(3Z)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of propan-2-yl 4-[(3Z)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (CID 108708453) is propan-2-yl 4-[(3Z)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for propan-2-yl 4-[(3Z)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for propan-2-yl 4-[(3Z)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C(=O)OC(C)C)cc3)C2c2ccc(O)cc2)cc1OC.
What is the InChIKey of propan-2-yl 4-[(3Z)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is JQZJOKYNIDSMFQ-LCUIJRPUSA-N. The full InChI is InChI=1S/C29H27NO8/c1-16(2)38-29(35)18-5-10-20(11-6-18)30-25(17-7-12-21(31)13-8-17)24(27(33)28(30)34)26(32)19-9-14-22(36-3)23(15-19)37-4/h5-16,25,31-32H,1-4H3/b26-24-.
What are the key properties of propan-2-yl 4-[(3Z)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
propan-2-yl 4-[(3Z)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 517.53 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(3Z)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108708453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).