2-[(4E)-3-benzyl-4-[[4-(carboxymethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid

C21H18N2O7 — CID 122193542

IUPAC2-[(4E)-3-benzyl-4-[[4-(carboxymethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid
SMILESO=C(O)COc1ccc(/C=C2\C(=O)N(CC(=O)O)C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C21H18N2O7/c24-18(25)12-23-20(28)17(22(21(23)29)11-15-4-2-1-3-5-15)10-14-6-8-16(9-7-14)30-13-19(26)27/h1-10H,11-13H2,(H,24,25)(H,26,27)/b17-10+
InChIKeyKUKWGFKTNOQUDR-LICLKQGHSA-N
MW410.38 g/mol
LogP2.04
Rot. Bonds8

About 2-[(4E)-3-benzyl-4-[[4-(carboxymethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid

2-[(4E)-3-benzyl-4-[[4-(carboxymethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid (PubChem CID 122193542) has the molecular formula C21H18N2O7 and a molecular weight of 410.38 g/mol. Its IUPAC name is 2-[(4E)-3-benzyl-4-[[4-(carboxymethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(4E)-3-benzyl-4-[[4-(carboxymethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid
PubChem CID122193542
Molecular FormulaC21H18N2O7
Molecular Weight410.38 g/mol
Exact Mass410.11
IUPAC Name2-[(4E)-3-benzyl-4-[[4-(carboxymethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid
SMILESO=C(O)COc1ccc(/C=C2\C(=O)N(CC(=O)O)C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C21H18N2O7/c24-18(25)12-23-20(28)17(22(21(23)29)11-15-4-2-1-3-5-15)10-14-6-8-16(9-7-14)30-13-19(26)27/h1-10H,11-13H2,(H,24,25)(H,26,27)/b17-10+
InChIKeyKUKWGFKTNOQUDR-LICLKQGHSA-N
XLogP2.04
TPSA124.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4E)-3-benzyl-4-[[4-(carboxymethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid?
The IUPAC name of 2-[(4E)-3-benzyl-4-[[4-(carboxymethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid (CID 122193542) is 2-[(4E)-3-benzyl-4-[[4-(carboxymethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[(4E)-3-benzyl-4-[[4-(carboxymethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid?
The canonical SMILES for 2-[(4E)-3-benzyl-4-[[4-(carboxymethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid is O=C(O)COc1ccc(/C=C2\C(=O)N(CC(=O)O)C(=O)N2Cc2ccccc2)cc1.
What is the InChIKey of 2-[(4E)-3-benzyl-4-[[4-(carboxymethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid?
The InChIKey is KUKWGFKTNOQUDR-LICLKQGHSA-N. The full InChI is InChI=1S/C21H18N2O7/c24-18(25)12-23-20(28)17(22(21(23)29)11-15-4-2-1-3-5-15)10-14-6-8-16(9-7-14)30-13-19(26)27/h1-10H,11-13H2,(H,24,25)(H,26,27)/b17-10+.
What are the key properties of 2-[(4E)-3-benzyl-4-[[4-(carboxymethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid?
2-[(4E)-3-benzyl-4-[[4-(carboxymethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid has a molecular weight of 410.38 g/mol, XLogP of 2.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4E)-3-benzyl-4-[[4-(carboxymethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid is sourced from PubChem (CID 122193542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).