2-[4-[(3Z)-3-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid

C30H29NO6 — CID 108683576

IUPAC2-[4-[(3Z)-3-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(CC(=O)O)cc3)C2c2ccc(CC)cc2)cc1C
InChIInChI=1S/C30H29NO6/c1-4-19-6-10-21(11-7-19)27-26(28(34)22-12-15-24(37-5-2)18(3)16-22)29(35)30(36)31(27)23-13-8-20(9-14-23)17-25(32)33/h6-16,27,34H,4-5,17H2,1-3H3,(H,32,33)/b28-26-
InChIKeyHOXPLCNDEPMTAY-SGEDCAFJSA-N
MW499.56 g/mol
LogP5.21
Rot. Bonds8

About 2-[4-[(3Z)-3-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid

2-[4-[(3Z)-3-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid (PubChem CID 108683576) has the molecular formula C30H29NO6 and a molecular weight of 499.56 g/mol. Its IUPAC name is 2-[4-[(3Z)-3-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3Z)-3-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
PubChem CID108683576
Molecular FormulaC30H29NO6
Molecular Weight499.56 g/mol
Exact Mass499.20
IUPAC Name2-[4-[(3Z)-3-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
SMILESCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(CC(=O)O)cc3)C2c2ccc(CC)cc2)cc1C
InChIInChI=1S/C30H29NO6/c1-4-19-6-10-21(11-7-19)27-26(28(34)22-12-15-24(37-5-2)18(3)16-22)29(35)30(36)31(27)23-13-8-20(9-14-23)17-25(32)33/h6-16,27,34H,4-5,17H2,1-3H3,(H,32,33)/b28-26-
InChIKeyHOXPLCNDEPMTAY-SGEDCAFJSA-N
XLogP5.21
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.56
LogP ≤ 55.21
H-Bond Donors ≤ 52
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

(4Z)-5-(3-ethoxy-4-methoxyphenyl)-1-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108703815
(4Z)-1-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108575786
2-[4-[(4Z)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetic acid
CID 108598992
(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108582263
(4Z)-5-[4-(diethylamino)phenyl]-1-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108710278
[4-[(3E)-1-(3,4-dimethylphenyl)-3-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108687832
(4Z)-1,5-bis(4-ethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108674906
(4Z)-1-[4-(dimethylamino)phenyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108674559
2-[4-[(3Z)-2-(4-ethylphenyl)-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 108683559
methyl 4-[(3Z)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108683368
propan-2-yl 4-[(4Z)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate
CID 108674037
(4E)-1-(3,5-dichlorophenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108669168

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3Z)-3-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(3Z)-3-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid (CID 108683576) is 2-[4-[(3Z)-3-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(3Z)-3-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(3Z)-3-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid is CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(CC(=O)O)cc3)C2c2ccc(CC)cc2)cc1C.
What is the InChIKey of 2-[4-[(3Z)-3-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid?
The InChIKey is HOXPLCNDEPMTAY-SGEDCAFJSA-N. The full InChI is InChI=1S/C30H29NO6/c1-4-19-6-10-21(11-7-19)27-26(28(34)22-12-15-24(37-5-2)18(3)16-22)29(35)30(36)31(27)23-13-8-20(9-14-23)17-25(32)33/h6-16,27,34H,4-5,17H2,1-3H3,(H,32,33)/b28-26-.
What are the key properties of 2-[4-[(3Z)-3-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid?
2-[4-[(3Z)-3-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid has a molecular weight of 499.56 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3Z)-3-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid is sourced from PubChem (CID 108683576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).