1-[(Z)-4-chlorobut-2-enyl]-5,5-dimethyl-3-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione

C17H18ClF3N2O4S — CID 118211049

IUPAC1-[(Z)-4-chlorobut-2-enyl]-5,5-dimethyl-3-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
SMILESCC1(C)C(=O)N(c2ccc(S(C)(=O)=O)c(C(F)(F)F)c2)C(=O)N1C/C=C\CCl
InChIInChI=1S/C17H18ClF3N2O4S/c1-16(2)14(24)23(15(25)22(16)9-5-4-8-18)11-6-7-13(28(3,26)27)12(10-11)17(19,20)21/h4-7,10H,8-9H2,1-3H3/b5-4-
InChIKeyINYLVXLQAFOLKO-PLNGDYQASA-N
MW438.86 g/mol
LogP3.45
Rot. Bonds5

About 1-[(Z)-4-chlorobut-2-enyl]-5,5-dimethyl-3-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione

1-[(Z)-4-chlorobut-2-enyl]-5,5-dimethyl-3-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione (PubChem CID 118211049) has the molecular formula C17H18ClF3N2O4S and a molecular weight of 438.86 g/mol. Its IUPAC name is 1-[(Z)-4-chlorobut-2-enyl]-5,5-dimethyl-3-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name1-[(Z)-4-chlorobut-2-enyl]-5,5-dimethyl-3-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
PubChem CID118211049
Molecular FormulaC17H18ClF3N2O4S
Molecular Weight438.86 g/mol
Exact Mass438.06
IUPAC Name1-[(Z)-4-chlorobut-2-enyl]-5,5-dimethyl-3-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
SMILESCC1(C)C(=O)N(c2ccc(S(C)(=O)=O)c(C(F)(F)F)c2)C(=O)N1C/C=C\CCl
InChIInChI=1S/C17H18ClF3N2O4S/c1-16(2)14(24)23(15(25)22(16)9-5-4-8-18)11-6-7-13(28(3,26)27)12(10-11)17(19,20)21/h4-7,10H,8-9H2,1-3H3/b5-4-
InChIKeyINYLVXLQAFOLKO-PLNGDYQASA-N
XLogP3.45
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.86
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-4-chlorobut-2-enyl]-5,5-dimethyl-3-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione?
The IUPAC name of 1-[(Z)-4-chlorobut-2-enyl]-5,5-dimethyl-3-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione (CID 118211049) is 1-[(Z)-4-chlorobut-2-enyl]-5,5-dimethyl-3-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione.
What is the SMILES notation for 1-[(Z)-4-chlorobut-2-enyl]-5,5-dimethyl-3-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione?
The canonical SMILES for 1-[(Z)-4-chlorobut-2-enyl]-5,5-dimethyl-3-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione is CC1(C)C(=O)N(c2ccc(S(C)(=O)=O)c(C(F)(F)F)c2)C(=O)N1C/C=C\CCl.
What is the InChIKey of 1-[(Z)-4-chlorobut-2-enyl]-5,5-dimethyl-3-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione?
The InChIKey is INYLVXLQAFOLKO-PLNGDYQASA-N. The full InChI is InChI=1S/C17H18ClF3N2O4S/c1-16(2)14(24)23(15(25)22(16)9-5-4-8-18)11-6-7-13(28(3,26)27)12(10-11)17(19,20)21/h4-7,10H,8-9H2,1-3H3/b5-4-.
What are the key properties of 1-[(Z)-4-chlorobut-2-enyl]-5,5-dimethyl-3-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione?
1-[(Z)-4-chlorobut-2-enyl]-5,5-dimethyl-3-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione has a molecular weight of 438.86 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-4-chlorobut-2-enyl]-5,5-dimethyl-3-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione is sourced from PubChem (CID 118211049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).