2-(diethylamino)ethyl 4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]-2-fluorobenzoate

C25H26ClFN4O4 — CID 176914282

IUPAC2-(diethylamino)ethyl 4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]-2-fluorobenzoate
SMILESCCN(CC)CCOC(=O)c1ccc(N2C(=O)N(c3ccc(C#N)c(Cl)c3)C(=O)C2(C)C)cc1F
InChIInChI=1S/C25H26ClFN4O4/c1-5-29(6-2)11-12-35-22(32)19-10-9-18(14-21(19)27)31-24(34)30(23(33)25(31,3)4)17-8-7-16(15-28)20(26)13-17/h7-10,13-14H,5-6,11-12H2,1-4H3
InChIKeyBOVVMAWBHCNSKO-UHFFFAOYSA-N
MW500.96 g/mol
LogP4.60
Rot. Bonds8

About 2-(diethylamino)ethyl 4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]-2-fluorobenzoate

2-(diethylamino)ethyl 4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]-2-fluorobenzoate (PubChem CID 176914282) has the molecular formula C25H26ClFN4O4 and a molecular weight of 500.96 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]-2-fluorobenzoate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]-2-fluorobenzoate
PubChem CID176914282
Molecular FormulaC25H26ClFN4O4
Molecular Weight500.96 g/mol
Exact Mass500.16
IUPAC Name2-(diethylamino)ethyl 4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]-2-fluorobenzoate
SMILESCCN(CC)CCOC(=O)c1ccc(N2C(=O)N(c3ccc(C#N)c(Cl)c3)C(=O)C2(C)C)cc1F
InChIInChI=1S/C25H26ClFN4O4/c1-5-29(6-2)11-12-35-22(32)19-10-9-18(14-21(19)27)31-24(34)30(23(33)25(31,3)4)17-8-7-16(15-28)20(26)13-17/h7-10,13-14H,5-6,11-12H2,1-4H3
InChIKeyBOVVMAWBHCNSKO-UHFFFAOYSA-N
XLogP4.60
TPSA93.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.96
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(diethylamino)ethyl N-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate
CID 11613666
4-[3-(4-acetyl-3-fluorophenyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 58083481
2-methoxyethyl 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoate
CID 146478878
ethyl 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoate
CID 129131554
2-methylbutan-2-yl 5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]pyridine-2-carboxylate
CID 176914278
2-chloro-4-[3-(3-fluoro-4-methoxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzonitrile
CID 118884111
methyl 4-[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-2-(5H-oxathiol-2-ylidene)-4-oxoimidazolidin-1-yl]-3-fluorophenyl]benzoate
CID 175975915
2-methylbutan-2-yl 2-chloro-4-[3-(4-cyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]benzoate
CID 176914279
methyl 2-[5-[3-(4-cyano-3-methoxyphenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]-2-fluorophenyl]acetate
CID 58553138
N-[[4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]methyl]pyridine-2-carboxamide
CID 148894321
oxetan-3-yl 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoate
CID 174317514

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]-2-fluorobenzoate?
The IUPAC name of 2-(diethylamino)ethyl 4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]-2-fluorobenzoate (CID 176914282) is 2-(diethylamino)ethyl 4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]-2-fluorobenzoate.
What is the SMILES notation for 2-(diethylamino)ethyl 4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]-2-fluorobenzoate?
The canonical SMILES for 2-(diethylamino)ethyl 4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]-2-fluorobenzoate is CCN(CC)CCOC(=O)c1ccc(N2C(=O)N(c3ccc(C#N)c(Cl)c3)C(=O)C2(C)C)cc1F.
What is the InChIKey of 2-(diethylamino)ethyl 4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]-2-fluorobenzoate?
The InChIKey is BOVVMAWBHCNSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN4O4/c1-5-29(6-2)11-12-35-22(32)19-10-9-18(14-21(19)27)31-24(34)30(23(33)25(31,3)4)17-8-7-16(15-28)20(26)13-17/h7-10,13-14H,5-6,11-12H2,1-4H3.
What are the key properties of 2-(diethylamino)ethyl 4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]-2-fluorobenzoate?
2-(diethylamino)ethyl 4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]-2-fluorobenzoate has a molecular weight of 500.96 g/mol, XLogP of 4.60, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 4-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]-2-fluorobenzoate is sourced from PubChem (CID 176914282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).