methyl 2-[4-[(3Z)-3-[hydroxy(phenyl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate

C27H23NO5 — CID 108684998

IUPACmethyl 2-[4-[(3Z)-3-[hydroxy(phenyl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccccc3)C2c2ccccc2C)cc1
InChIInChI=1S/C27H23NO5/c1-17-8-6-7-11-21(17)24-23(25(30)19-9-4-3-5-10-19)26(31)27(32)28(24)20-14-12-18(13-15-20)16-22(29)33-2/h3-15,24,30H,16H2,1-2H3/b25-23-
InChIKeyOGSWJADCZRTKBP-BZZOAKBMSA-N
MW441.48 g/mol
LogP4.34
Rot. Bonds5

About methyl 2-[4-[(3Z)-3-[hydroxy(phenyl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate

methyl 2-[4-[(3Z)-3-[hydroxy(phenyl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate (PubChem CID 108684998) has the molecular formula C27H23NO5 and a molecular weight of 441.48 g/mol. Its IUPAC name is methyl 2-[4-[(3Z)-3-[hydroxy(phenyl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(3Z)-3-[hydroxy(phenyl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
PubChem CID108684998
Molecular FormulaC27H23NO5
Molecular Weight441.48 g/mol
Exact Mass441.16
IUPAC Namemethyl 2-[4-[(3Z)-3-[hydroxy(phenyl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccccc3)C2c2ccccc2C)cc1
InChIInChI=1S/C27H23NO5/c1-17-8-6-7-11-21(17)24-23(25(30)19-9-4-3-5-10-19)26(31)27(32)28(24)20-14-12-18(13-15-20)16-22(29)33-2/h3-15,24,30H,16H2,1-2H3/b25-23-
InChIKeyOGSWJADCZRTKBP-BZZOAKBMSA-N
XLogP4.34
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[4-[(3Z)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
CID 108685031
methyl 2-[4-[(3E)-3-[hydroxy(naphthalen-2-yl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
CID 108685053
methyl 2-[4-[(3E)-3-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
CID 108685051
methyl 2-[4-[(3E)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
CID 108685021
methyl 2-[4-[(3E)-3-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
CID 108685004
methyl 2-[4-[(3E)-3-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
CID 108684999
methyl 2-[4-[(3E)-3-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
CID 108685012
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606567
ethyl 2-[4-[(3E)-2-(4-hydroxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
CID 108708349
(4Z)-1-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606644
ethyl 4-[(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108685118
2-[4-[(3Z)-3-[hydroxy(pyridin-4-yl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 108667668

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(3Z)-3-[hydroxy(phenyl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[(3Z)-3-[hydroxy(phenyl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate (CID 108684998) is methyl 2-[4-[(3Z)-3-[hydroxy(phenyl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[(3Z)-3-[hydroxy(phenyl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[(3Z)-3-[hydroxy(phenyl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate is COC(=O)Cc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccccc3)C2c2ccccc2C)cc1.
What is the InChIKey of methyl 2-[4-[(3Z)-3-[hydroxy(phenyl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate?
The InChIKey is OGSWJADCZRTKBP-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H23NO5/c1-17-8-6-7-11-21(17)24-23(25(30)19-9-4-3-5-10-19)26(31)27(32)28(24)20-14-12-18(13-15-20)16-22(29)33-2/h3-15,24,30H,16H2,1-2H3/b25-23-.
What are the key properties of methyl 2-[4-[(3Z)-3-[hydroxy(phenyl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate?
methyl 2-[4-[(3Z)-3-[hydroxy(phenyl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate has a molecular weight of 441.48 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(3Z)-3-[hydroxy(phenyl)methylidene]-2-(2-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate is sourced from PubChem (CID 108684998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).