ethyl 4-[[(3E)-2-(4-hydroxyphenyl)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]methyl]benzoate

C30H29NO7 — CID 108708182

IUPACethyl 4-[[(3E)-2-(4-hydroxyphenyl)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN2C(=O)C(=O)/C(=C(/O)c3cccc(OC(C)C)c3)C2c2ccc(O)cc2)cc1
InChIInChI=1S/C30H29NO7/c1-4-37-30(36)21-10-8-19(9-11-21)17-31-26(20-12-14-23(32)15-13-20)25(28(34)29(31)35)27(33)22-6-5-7-24(16-22)38-18(2)3/h5-16,18,26,32-33H,4,17H2,1-3H3/b27-25+
InChIKeyCKEAAMOESCERSQ-IMVLJIQESA-N
MW515.56 g/mol
LogP4.98
Rot. Bonds8

About ethyl 4-[[(3E)-2-(4-hydroxyphenyl)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]methyl]benzoate

ethyl 4-[[(3E)-2-(4-hydroxyphenyl)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]methyl]benzoate (PubChem CID 108708182) has the molecular formula C30H29NO7 and a molecular weight of 515.56 g/mol. Its IUPAC name is ethyl 4-[[(3E)-2-(4-hydroxyphenyl)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(3E)-2-(4-hydroxyphenyl)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
PubChem CID108708182
Molecular FormulaC30H29NO7
Molecular Weight515.56 g/mol
Exact Mass515.19
IUPAC Nameethyl 4-[[(3E)-2-(4-hydroxyphenyl)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN2C(=O)C(=O)/C(=C(/O)c3cccc(OC(C)C)c3)C2c2ccc(O)cc2)cc1
InChIInChI=1S/C30H29NO7/c1-4-37-30(36)21-10-8-19(9-11-21)17-31-26(20-12-14-23(32)15-13-20)25(28(34)29(31)35)27(33)22-6-5-7-24(16-22)38-18(2)3/h5-16,18,26,32-33H,4,17H2,1-3H3/b27-25+
InChIKeyCKEAAMOESCERSQ-IMVLJIQESA-N
XLogP4.98
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.56
LogP ≤ 54.98
H-Bond Donors ≤ 52
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

(4Z)-5-(4-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrrolidine-2,3-dione
CID 108709133
ethyl 4-[[(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoate
CID 108694470
ethyl 4-[[(3E)-3-[(4-ethylphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108708190
ethyl 4-[[(3E)-3-[(4-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108708214
ethyl 4-[[(3Z)-3-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108708200
ethyl 4-[[(3E)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108708209
(4Z)-5-(4-chlorophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108694779
(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108634476
ethyl 4-[[(3Z)-3-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108713352
4-[[(3E)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoic acid
CID 108689521
ethyl 4-[[(3Z)-3-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108708239
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108617268

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(3E)-2-(4-hydroxyphenyl)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]methyl]benzoate?
The IUPAC name of ethyl 4-[[(3E)-2-(4-hydroxyphenyl)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]methyl]benzoate (CID 108708182) is ethyl 4-[[(3E)-2-(4-hydroxyphenyl)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[(3E)-2-(4-hydroxyphenyl)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]methyl]benzoate?
The canonical SMILES for ethyl 4-[[(3E)-2-(4-hydroxyphenyl)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]methyl]benzoate is CCOC(=O)c1ccc(CN2C(=O)C(=O)/C(=C(/O)c3cccc(OC(C)C)c3)C2c2ccc(O)cc2)cc1.
What is the InChIKey of ethyl 4-[[(3E)-2-(4-hydroxyphenyl)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]methyl]benzoate?
The InChIKey is CKEAAMOESCERSQ-IMVLJIQESA-N. The full InChI is InChI=1S/C30H29NO7/c1-4-37-30(36)21-10-8-19(9-11-21)17-31-26(20-12-14-23(32)15-13-20)25(28(34)29(31)35)27(33)22-6-5-7-24(16-22)38-18(2)3/h5-16,18,26,32-33H,4,17H2,1-3H3/b27-25+.
What are the key properties of ethyl 4-[[(3E)-2-(4-hydroxyphenyl)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]methyl]benzoate?
ethyl 4-[[(3E)-2-(4-hydroxyphenyl)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]methyl]benzoate has a molecular weight of 515.56 g/mol, XLogP of 4.98, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(3E)-2-(4-hydroxyphenyl)-3-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]methyl]benzoate is sourced from PubChem (CID 108708182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).