4-[2-(3,4-dimethoxyphenyl)ethyl-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoic acid

C26H28N2O8 — CID 2866845

IUPAC4-[2-(3,4-dimethoxyphenyl)ethyl-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoic acid
SMILESCCOc1ccc(N2C(=O)CC(N(CCc3ccc(OC)c(OC)c3)C(=O)C=CC(=O)O)C2=O)cc1
InChIInChI=1S/C26H28N2O8/c1-4-36-19-8-6-18(7-9-19)28-24(30)16-20(26(28)33)27(23(29)11-12-25(31)32)14-13-17-5-10-21(34-2)22(15-17)35-3/h5-12,15,20H,4,13-14,16H2,1-3H3,(H,31,32)
InChIKeyOPCCAMZLETYAOD-UHFFFAOYSA-N
MW496.52 g/mol
LogP2.45
Rot. Bonds11

About 4-[2-(3,4-dimethoxyphenyl)ethyl-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoic acid

4-[2-(3,4-dimethoxyphenyl)ethyl-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoic acid (PubChem CID 2866845) has the molecular formula C26H28N2O8 and a molecular weight of 496.52 g/mol. Its IUPAC name is 4-[2-(3,4-dimethoxyphenyl)ethyl-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[2-(3,4-dimethoxyphenyl)ethyl-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoic acid
PubChem CID2866845
Molecular FormulaC26H28N2O8
Molecular Weight496.52 g/mol
Exact Mass496.18
IUPAC Name4-[2-(3,4-dimethoxyphenyl)ethyl-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoic acid
SMILESCCOc1ccc(N2C(=O)CC(N(CCc3ccc(OC)c(OC)c3)C(=O)C=CC(=O)O)C2=O)cc1
InChIInChI=1S/C26H28N2O8/c1-4-36-19-8-6-18(7-9-19)28-24(30)16-20(26(28)33)27(23(29)11-12-25(31)32)14-13-17-5-10-21(34-2)22(15-17)35-3/h5-12,15,20H,4,13-14,16H2,1-3H3,(H,31,32)
InChIKeyOPCCAMZLETYAOD-UHFFFAOYSA-N
XLogP2.45
TPSA122.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-[2-(3,4-dimethoxyphenyl)ethyl-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoic acid
CID 98202419
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]propanamide
CID 1044879
(E)-4-[[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-methoxyphenyl)ethyl]amino]-4-oxobut-2-enoic acid
CID 40657099
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylbenzamide
CID 23888600
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3S)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]propanamide
CID 92541380
(E)-4-[[(3R)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobut-2-enoic acid
CID 40785418
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]propanamide
CID 1109209
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]benzamide
CID 3851775
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzamide
CID 1044893
N-benzyl-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3,4-dimethoxybenzamide
CID 23832221
(E)-4-[[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-[(4-methoxyphenyl)methyl]amino]-4-oxobut-2-enoic acid
CID 1042400
4-[[1-(3-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-sulfamoylphenyl)ethyl]amino]-4-oxobut-2-enoic acid
CID 3121059

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dimethoxyphenyl)ethyl-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[2-(3,4-dimethoxyphenyl)ethyl-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoic acid (CID 2866845) is 4-[2-(3,4-dimethoxyphenyl)ethyl-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[2-(3,4-dimethoxyphenyl)ethyl-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[2-(3,4-dimethoxyphenyl)ethyl-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoic acid is CCOc1ccc(N2C(=O)CC(N(CCc3ccc(OC)c(OC)c3)C(=O)C=CC(=O)O)C2=O)cc1.
What is the InChIKey of 4-[2-(3,4-dimethoxyphenyl)ethyl-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoic acid?
The InChIKey is OPCCAMZLETYAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O8/c1-4-36-19-8-6-18(7-9-19)28-24(30)16-20(26(28)33)27(23(29)11-12-25(31)32)14-13-17-5-10-21(34-2)22(15-17)35-3/h5-12,15,20H,4,13-14,16H2,1-3H3,(H,31,32).
What are the key properties of 4-[2-(3,4-dimethoxyphenyl)ethyl-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoic acid?
4-[2-(3,4-dimethoxyphenyl)ethyl-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoic acid has a molecular weight of 496.52 g/mol, XLogP of 2.45, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dimethoxyphenyl)ethyl-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 2866845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).