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

C29H27NO6 — CID 108713691

IUPACethyl 2-[4-[(3Z)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OC)cc3)C2c2cccc(C)c2)cc1
InChIInChI=1S/C29H27NO6/c1-4-36-24(31)17-19-8-12-22(13-9-19)30-26(21-7-5-6-18(2)16-21)25(28(33)29(30)34)27(32)20-10-14-23(35-3)15-11-20/h5-16,26,32H,4,17H2,1-3H3/b27-25-
InChIKeyOBSAKXSHCNKWMK-RFBIWTDZSA-N
MW485.54 g/mol
LogP4.74
Rot. Bonds7

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

ethyl 2-[4-[(3Z)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate (PubChem CID 108713691) has the molecular formula C29H27NO6 and a molecular weight of 485.54 g/mol. Its IUPAC name is ethyl 2-[4-[(3Z)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(3Z)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
PubChem CID108713691
Molecular FormulaC29H27NO6
Molecular Weight485.54 g/mol
Exact Mass485.18
IUPAC Nameethyl 2-[4-[(3Z)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OC)cc3)C2c2cccc(C)c2)cc1
InChIInChI=1S/C29H27NO6/c1-4-36-24(31)17-19-8-12-22(13-9-19)30-26(21-7-5-6-18(2)16-21)25(28(33)29(30)34)27(32)20-10-14-23(35-3)15-11-20/h5-16,26,32H,4,17H2,1-3H3/b27-25-
InChIKeyOBSAKXSHCNKWMK-RFBIWTDZSA-N
XLogP4.74
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

ethyl 2-[4-[(3Z)-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
CID 108713662
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584239
ethyl 2-[4-[(3Z)-3-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
CID 108713634
ethyl 2-[4-[(3Z)-3-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
CID 108713701
(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(4-methoxyphenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108584246
ethyl 2-[4-[(3Z)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
CID 108713706
propan-2-yl 4-[(3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108713865
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108713169
ethyl 2-[4-[(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetate
CID 108677899
ethyl 4-[(2S)-2-(3-fluorophenyl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
CID 1112578
methyl 2-[4-[(3Z)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate
CID 108670090
ethyl 4-[(3E)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108699252

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(3Z)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[(3Z)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate (CID 108713691) is ethyl 2-[4-[(3Z)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[(3Z)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[(3Z)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate is CCOC(=O)Cc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OC)cc3)C2c2cccc(C)c2)cc1.
What is the InChIKey of ethyl 2-[4-[(3Z)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate?
The InChIKey is OBSAKXSHCNKWMK-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H27NO6/c1-4-36-24(31)17-19-8-12-22(13-9-19)30-26(21-7-5-6-18(2)16-21)25(28(33)29(30)34)27(32)20-10-14-23(35-3)15-11-20/h5-16,26,32H,4,17H2,1-3H3/b27-25-.
What are the key properties of ethyl 2-[4-[(3Z)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate?
ethyl 2-[4-[(3Z)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate has a molecular weight of 485.54 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(3Z)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetate is sourced from PubChem (CID 108713691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).