2-methylbutan-2-yl 2-chloro-4-[3-(4-cyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]benzoate

C24H24ClN3O4 — CID 176914279

IUPAC2-methylbutan-2-yl 2-chloro-4-[3-(4-cyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]benzoate
SMILESCCC(C)(C)OC(=O)c1ccc(N2C(=O)N(c3ccc(C#N)cc3)C(=O)C2(C)C)cc1Cl
InChIInChI=1S/C24H24ClN3O4/c1-6-23(2,3)32-20(29)18-12-11-17(13-19(18)25)28-22(31)27(21(30)24(28,4)5)16-9-7-15(14-26)8-10-16/h7-13H,6H2,1-5H3
InChIKeyNKGKLFGCURJYHZ-UHFFFAOYSA-N
MW453.93 g/mol
LogP5.31
Rot. Bonds5

About 2-methylbutan-2-yl 2-chloro-4-[3-(4-cyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]benzoate

2-methylbutan-2-yl 2-chloro-4-[3-(4-cyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]benzoate (PubChem CID 176914279) has the molecular formula C24H24ClN3O4 and a molecular weight of 453.93 g/mol. Its IUPAC name is 2-methylbutan-2-yl 2-chloro-4-[3-(4-cyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]benzoate.

Molecular Properties

Compound Name2-methylbutan-2-yl 2-chloro-4-[3-(4-cyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]benzoate
PubChem CID176914279
Molecular FormulaC24H24ClN3O4
Molecular Weight453.93 g/mol
Exact Mass453.15
IUPAC Name2-methylbutan-2-yl 2-chloro-4-[3-(4-cyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]benzoate
SMILESCCC(C)(C)OC(=O)c1ccc(N2C(=O)N(c3ccc(C#N)cc3)C(=O)C2(C)C)cc1Cl
InChIInChI=1S/C24H24ClN3O4/c1-6-23(2,3)32-20(29)18-12-11-17(13-19(18)25)28-22(31)27(21(30)24(28,4)5)16-9-7-15(14-26)8-10-16/h7-13H,6H2,1-5H3
InChIKeyNKGKLFGCURJYHZ-UHFFFAOYSA-N
XLogP5.31
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.93
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl 2-chloro-4-[3-(4-cyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]benzoate?
The IUPAC name of 2-methylbutan-2-yl 2-chloro-4-[3-(4-cyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]benzoate (CID 176914279) is 2-methylbutan-2-yl 2-chloro-4-[3-(4-cyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]benzoate.
What is the SMILES notation for 2-methylbutan-2-yl 2-chloro-4-[3-(4-cyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]benzoate?
The canonical SMILES for 2-methylbutan-2-yl 2-chloro-4-[3-(4-cyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]benzoate is CCC(C)(C)OC(=O)c1ccc(N2C(=O)N(c3ccc(C#N)cc3)C(=O)C2(C)C)cc1Cl.
What is the InChIKey of 2-methylbutan-2-yl 2-chloro-4-[3-(4-cyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]benzoate?
The InChIKey is NKGKLFGCURJYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O4/c1-6-23(2,3)32-20(29)18-12-11-17(13-19(18)25)28-22(31)27(21(30)24(28,4)5)16-9-7-15(14-26)8-10-16/h7-13H,6H2,1-5H3.
What are the key properties of 2-methylbutan-2-yl 2-chloro-4-[3-(4-cyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]benzoate?
2-methylbutan-2-yl 2-chloro-4-[3-(4-cyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]benzoate has a molecular weight of 453.93 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl 2-chloro-4-[3-(4-cyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]benzoate is sourced from PubChem (CID 176914279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).