ethyl 1-[4-(3-methylsulfonylphenyl)phenyl]-2-phenylimidazole-4-carboxylate

C25H22N2O4S — CID 59240126

IUPACethyl 1-[4-(3-methylsulfonylphenyl)phenyl]-2-phenylimidazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)c(-c2ccccc2)n1
InChIInChI=1S/C25H22N2O4S/c1-3-31-25(28)23-17-27(24(26-23)19-8-5-4-6-9-19)21-14-12-18(13-15-21)20-10-7-11-22(16-20)32(2,29)30/h4-17H,3H2,1-2H3
InChIKeyBWTJTOMEEFGKSH-UHFFFAOYSA-N
MW446.53 g/mol
LogP4.79
Rot. Bonds6

About ethyl 1-[4-(3-methylsulfonylphenyl)phenyl]-2-phenylimidazole-4-carboxylate

ethyl 1-[4-(3-methylsulfonylphenyl)phenyl]-2-phenylimidazole-4-carboxylate (PubChem CID 59240126) has the molecular formula C25H22N2O4S and a molecular weight of 446.53 g/mol. Its IUPAC name is ethyl 1-[4-(3-methylsulfonylphenyl)phenyl]-2-phenylimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(3-methylsulfonylphenyl)phenyl]-2-phenylimidazole-4-carboxylate
PubChem CID59240126
Molecular FormulaC25H22N2O4S
Molecular Weight446.53 g/mol
Exact Mass446.13
IUPAC Nameethyl 1-[4-(3-methylsulfonylphenyl)phenyl]-2-phenylimidazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)c(-c2ccccc2)n1
InChIInChI=1S/C25H22N2O4S/c1-3-31-25(28)23-17-27(24(26-23)19-8-5-4-6-9-19)21-14-12-18(13-15-21)20-10-7-11-22(16-20)32(2,29)30/h4-17H,3H2,1-2H3
InChIKeyBWTJTOMEEFGKSH-UHFFFAOYSA-N
XLogP4.79
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(3-methylsulfonylphenyl)phenyl]-2-phenylimidazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-(3-methylsulfonylphenyl)phenyl]-2-phenylimidazole-4-carboxylate (CID 59240126) is ethyl 1-[4-(3-methylsulfonylphenyl)phenyl]-2-phenylimidazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-(3-methylsulfonylphenyl)phenyl]-2-phenylimidazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-(3-methylsulfonylphenyl)phenyl]-2-phenylimidazole-4-carboxylate is CCOC(=O)c1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)c(-c2ccccc2)n1.
What is the InChIKey of ethyl 1-[4-(3-methylsulfonylphenyl)phenyl]-2-phenylimidazole-4-carboxylate?
The InChIKey is BWTJTOMEEFGKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4S/c1-3-31-25(28)23-17-27(24(26-23)19-8-5-4-6-9-19)21-14-12-18(13-15-21)20-10-7-11-22(16-20)32(2,29)30/h4-17H,3H2,1-2H3.
What are the key properties of ethyl 1-[4-(3-methylsulfonylphenyl)phenyl]-2-phenylimidazole-4-carboxylate?
ethyl 1-[4-(3-methylsulfonylphenyl)phenyl]-2-phenylimidazole-4-carboxylate has a molecular weight of 446.53 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(3-methylsulfonylphenyl)phenyl]-2-phenylimidazole-4-carboxylate is sourced from PubChem (CID 59240126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).