methyl 4-[(3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate

C27H23NO7 — CID 108667515

IUPACmethyl 4-[(3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3)C2c2ccccc2OC)cc1
InChIInChI=1S/C27H23NO7/c1-33-19-14-10-16(11-15-19)24(29)22-23(20-6-4-5-7-21(20)34-2)28(26(31)25(22)30)18-12-8-17(9-13-18)27(32)35-3/h4-15,23,29H,1-3H3/b24-22+
InChIKeyBSPPYMBOPMBLKT-ZNTNEXAZSA-N
MW473.48 g/mol
LogP4.12
Rot. Bonds6

About methyl 4-[(3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate

methyl 4-[(3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 108667515) has the molecular formula C27H23NO7 and a molecular weight of 473.48 g/mol. Its IUPAC name is methyl 4-[(3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID108667515
Molecular FormulaC27H23NO7
Molecular Weight473.48 g/mol
Exact Mass473.15
IUPAC Namemethyl 4-[(3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3)C2c2ccccc2OC)cc1
InChIInChI=1S/C27H23NO7/c1-33-19-14-10-16(11-15-19)24(29)22-23(20-6-4-5-7-21(20)34-2)28(26(31)25(22)30)18-12-8-17(9-13-18)27(32)35-3/h4-15,23,29H,1-3H3/b24-22+
InChIKeyBSPPYMBOPMBLKT-ZNTNEXAZSA-N
XLogP4.12
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 54.12
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

methyl 4-[(3E)-3-[hydroxy(phenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108667466
methyl 4-[(3E)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108667489
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108579402
5-(2,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 5123298
(4Z)-1-(4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 58044946
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606567
(4Z)-4-[hydroxy(phenyl)methylidene]-5-(2-methoxyphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108667808
methyl 4-[(3E)-3-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108667469
methyl 3-[(3E)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108667552
N-[4-[(2S)-2-(2,4-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 41036404
(4E)-1-(4-ethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108578989
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108667844

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 4-[(3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (CID 108667515) is methyl 4-[(3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[(3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[(3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is COC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3)C2c2ccccc2OC)cc1.
What is the InChIKey of methyl 4-[(3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is BSPPYMBOPMBLKT-ZNTNEXAZSA-N. The full InChI is InChI=1S/C27H23NO7/c1-33-19-14-10-16(11-15-19)24(29)22-23(20-6-4-5-7-21(20)34-2)28(26(31)25(22)30)18-12-8-17(9-13-18)27(32)35-3/h4-15,23,29H,1-3H3/b24-22+.
What are the key properties of methyl 4-[(3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
methyl 4-[(3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 473.48 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108667515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).