ethyl 1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)imidazole-4-carboxylate

C25H19Cl3N2O4S — CID 15947801

IUPACethyl 1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)imidazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2Cl)c(-c2c(Cl)cccc2Cl)n1
InChIInChI=1S/C25H19Cl3N2O4S/c1-3-34-25(31)21-14-30(24(29-21)23-18(26)8-5-9-19(23)27)22-11-10-16(13-20(22)28)15-6-4-7-17(12-15)35(2,32)33/h4-14H,3H2,1-2H3
InChIKeyGBIUUVQDJBZNCV-UHFFFAOYSA-N
MW549.86 g/mol
LogP6.75
Rot. Bonds6

About ethyl 1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)imidazole-4-carboxylate

ethyl 1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)imidazole-4-carboxylate (PubChem CID 15947801) has the molecular formula C25H19Cl3N2O4S and a molecular weight of 549.86 g/mol. Its IUPAC name is ethyl 1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)imidazole-4-carboxylate
PubChem CID15947801
Molecular FormulaC25H19Cl3N2O4S
Molecular Weight549.86 g/mol
Exact Mass548.01
IUPAC Nameethyl 1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)imidazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2Cl)c(-c2c(Cl)cccc2Cl)n1
InChIInChI=1S/C25H19Cl3N2O4S/c1-3-34-25(31)21-14-30(24(29-21)23-18(26)8-5-9-19(23)27)22-11-10-16(13-20(22)28)15-6-4-7-17(12-15)35(2,32)33/h4-14H,3H2,1-2H3
InChIKeyGBIUUVQDJBZNCV-UHFFFAOYSA-N
XLogP6.75
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.86
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)imidazole-4-carboxylate?
The IUPAC name of ethyl 1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)imidazole-4-carboxylate (CID 15947801) is ethyl 1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)imidazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)imidazole-4-carboxylate?
The canonical SMILES for ethyl 1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)imidazole-4-carboxylate is CCOC(=O)c1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2Cl)c(-c2c(Cl)cccc2Cl)n1.
What is the InChIKey of ethyl 1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)imidazole-4-carboxylate?
The InChIKey is GBIUUVQDJBZNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl3N2O4S/c1-3-34-25(31)21-14-30(24(29-21)23-18(26)8-5-9-19(23)27)22-11-10-16(13-20(22)28)15-6-4-7-17(12-15)35(2,32)33/h4-14H,3H2,1-2H3.
What are the key properties of ethyl 1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)imidazole-4-carboxylate?
ethyl 1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)imidazole-4-carboxylate has a molecular weight of 549.86 g/mol, XLogP of 6.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-chloro-4-(3-methylsulfonylphenyl)phenyl]-2-(2,6-dichlorophenyl)imidazole-4-carboxylate is sourced from PubChem (CID 15947801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).