4-[[3-[(4-carboxyphenyl)methyl]-2,2-dimethyl-4,5-dioxoimidazolidin-1-yl]methyl]benzoic acid

C21H20N2O6 — CID 21401470

IUPAC4-[[3-[(4-carboxyphenyl)methyl]-2,2-dimethyl-4,5-dioxoimidazolidin-1-yl]methyl]benzoic acid
SMILESCC1(C)N(Cc2ccc(C(=O)O)cc2)C(=O)C(=O)N1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H20N2O6/c1-21(2)22(11-13-3-7-15(8-4-13)19(26)27)17(24)18(25)23(21)12-14-5-9-16(10-6-14)20(28)29/h3-10H,11-12H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyJKPDLRHNKWGUHW-UHFFFAOYSA-N
MW396.40 g/mol
LogP2.19
Rot. Bonds6

About 4-[[3-[(4-carboxyphenyl)methyl]-2,2-dimethyl-4,5-dioxoimidazolidin-1-yl]methyl]benzoic acid

4-[[3-[(4-carboxyphenyl)methyl]-2,2-dimethyl-4,5-dioxoimidazolidin-1-yl]methyl]benzoic acid (PubChem CID 21401470) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is 4-[[3-[(4-carboxyphenyl)methyl]-2,2-dimethyl-4,5-dioxoimidazolidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-[(4-carboxyphenyl)methyl]-2,2-dimethyl-4,5-dioxoimidazolidin-1-yl]methyl]benzoic acid
PubChem CID21401470
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC Name4-[[3-[(4-carboxyphenyl)methyl]-2,2-dimethyl-4,5-dioxoimidazolidin-1-yl]methyl]benzoic acid
SMILESCC1(C)N(Cc2ccc(C(=O)O)cc2)C(=O)C(=O)N1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H20N2O6/c1-21(2)22(11-13-3-7-15(8-4-13)19(26)27)17(24)18(25)23(21)12-14-5-9-16(10-6-14)20(28)29/h3-10H,11-12H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyJKPDLRHNKWGUHW-UHFFFAOYSA-N
XLogP2.19
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(4-carboxyphenyl)methyl]-2,2-dimethyl-4,5-dioxoimidazolidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[3-[(4-carboxyphenyl)methyl]-2,2-dimethyl-4,5-dioxoimidazolidin-1-yl]methyl]benzoic acid (CID 21401470) is 4-[[3-[(4-carboxyphenyl)methyl]-2,2-dimethyl-4,5-dioxoimidazolidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-[(4-carboxyphenyl)methyl]-2,2-dimethyl-4,5-dioxoimidazolidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[3-[(4-carboxyphenyl)methyl]-2,2-dimethyl-4,5-dioxoimidazolidin-1-yl]methyl]benzoic acid is CC1(C)N(Cc2ccc(C(=O)O)cc2)C(=O)C(=O)N1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[3-[(4-carboxyphenyl)methyl]-2,2-dimethyl-4,5-dioxoimidazolidin-1-yl]methyl]benzoic acid?
The InChIKey is JKPDLRHNKWGUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6/c1-21(2)22(11-13-3-7-15(8-4-13)19(26)27)17(24)18(25)23(21)12-14-5-9-16(10-6-14)20(28)29/h3-10H,11-12H2,1-2H3,(H,26,27)(H,28,29).
What are the key properties of 4-[[3-[(4-carboxyphenyl)methyl]-2,2-dimethyl-4,5-dioxoimidazolidin-1-yl]methyl]benzoic acid?
4-[[3-[(4-carboxyphenyl)methyl]-2,2-dimethyl-4,5-dioxoimidazolidin-1-yl]methyl]benzoic acid has a molecular weight of 396.40 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(4-carboxyphenyl)methyl]-2,2-dimethyl-4,5-dioxoimidazolidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 21401470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).