4-[[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobut-2-enoic acid

C22H19ClN2O5 — CID 3109141

IUPAC4-[[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)N(CCc1ccccc1)C1CC(=O)N(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C22H19ClN2O5/c23-16-6-8-17(9-7-16)25-20(27)14-18(22(25)30)24(19(26)10-11-21(28)29)13-12-15-4-2-1-3-5-15/h1-11,18H,12-14H2,(H,28,29)
InChIKeyNUFHZMLAVMQAAW-UHFFFAOYSA-N
MW426.86 g/mol
LogP2.68
Rot. Bonds7

About 4-[[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobut-2-enoic acid

4-[[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobut-2-enoic acid (PubChem CID 3109141) has the molecular formula C22H19ClN2O5 and a molecular weight of 426.86 g/mol. Its IUPAC name is 4-[[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobut-2-enoic acid
PubChem CID3109141
Molecular FormulaC22H19ClN2O5
Molecular Weight426.86 g/mol
Exact Mass426.10
IUPAC Name4-[[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)N(CCc1ccccc1)C1CC(=O)N(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C22H19ClN2O5/c23-16-6-8-17(9-7-16)25-20(27)14-18(22(25)30)24(19(26)10-11-21(28)29)13-12-15-4-2-1-3-5-15/h1-11,18H,12-14H2,(H,28,29)
InChIKeyNUFHZMLAVMQAAW-UHFFFAOYSA-N
XLogP2.68
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.86
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(E)-4-[[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-sulfamoylphenyl)ethyl]amino]-4-oxobut-2-enoic acid
CID 27915967
(E)-4-[[(3R)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobut-2-enoic acid
CID 40785418
N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylethyl)propanamide
CID 3121026
2-(4-chlorophenyl)-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylethyl)acetamide
CID 23998801
(E)-4-[[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-methoxyphenyl)ethyl]amino]-4-oxobut-2-enoic acid
CID 40657099
(E)-4-[[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-[(4-methoxyphenyl)methyl]amino]-4-oxobut-2-enoic acid
CID 6019841
(E)-4-[[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobut-2-enoate
CID 7099169
N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-N-(2-phenylethyl)acetamide
CID 3109144
N-[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylethyl)acetamide
CID 1364939
(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-benzyl-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-fluorobenzamide
CID 23944461
N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-N-(2-phenylethyl)acetamide
CID 23915042

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobut-2-enoic acid (CID 3109141) is 4-[[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobut-2-enoic acid is O=C(O)C=CC(=O)N(CCc1ccccc1)C1CC(=O)N(c2ccc(Cl)cc2)C1=O.
What is the InChIKey of 4-[[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobut-2-enoic acid?
The InChIKey is NUFHZMLAVMQAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O5/c23-16-6-8-17(9-7-16)25-20(27)14-18(22(25)30)24(19(26)10-11-21(28)29)13-12-15-4-2-1-3-5-15/h1-11,18H,12-14H2,(H,28,29).
What are the key properties of 4-[[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobut-2-enoic acid?
4-[[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobut-2-enoic acid has a molecular weight of 426.86 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 3109141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).