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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Related Compounds

2-methylbutan-2-yl 2-chloro-4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]benzoate
CID 176914307
2-methylbutan-2-yl 5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]pyridine-2-carboxylate
CID 176914278
2-(diethylamino)ethyl 4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]-2-fluorobenzoate
CID 176914282
4-[3-(4-acetyl-3-fluorophenyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 58083481
4-[(3aS,4R,7R,7aR)-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]benzonitrile
CID 100811350
methyl 2-[5-[3-(4-cyano-3-methoxyphenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]-2-fluorophenyl]acetate
CID 58553138
tert-butyl N-[2-chloro-5-[3-(4-cyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate
CID 58553104
ethyl 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoate
CID 129131554
2-chloro-4-[5-[(4-cyanophenoxy)methyl]-5-methyl-2,4-dioxo-1,3-oxazolidin-3-yl]benzonitrile
CID 121248198
methyl 2-chloro-5-cyanobenzoate
CID 16659388
oxetan-3-yl 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoate
CID 174317514
4-[[3-(3-chloro-4-isocyanophenyl)-5-methyl-2,4-dioxo-1,3-oxazolidin-5-yl]methoxy]benzonitrile
CID 140721773

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).