methyl 2-[4-(1-benzylimidazol-2-yl)phenoxy]-3-methylsulfonylbenzoate

C25H22N2O5S — CID 67662205

IUPACmethyl 2-[4-(1-benzylimidazol-2-yl)phenoxy]-3-methylsulfonylbenzoate
SMILESCOC(=O)c1cccc(S(C)(=O)=O)c1Oc1ccc(-c2nccn2Cc2ccccc2)cc1
InChIInChI=1S/C25H22N2O5S/c1-31-25(28)21-9-6-10-22(33(2,29)30)23(21)32-20-13-11-19(12-14-20)24-26-15-16-27(24)17-18-7-4-3-5-8-18/h3-16H,17H2,1-2H3
InChIKeyBHXTUBJVEWJPBI-UHFFFAOYSA-N
MW462.53 g/mol
LogP4.58
Rot. Bonds7

About methyl 2-[4-(1-benzylimidazol-2-yl)phenoxy]-3-methylsulfonylbenzoate

methyl 2-[4-(1-benzylimidazol-2-yl)phenoxy]-3-methylsulfonylbenzoate (PubChem CID 67662205) has the molecular formula C25H22N2O5S and a molecular weight of 462.53 g/mol. Its IUPAC name is methyl 2-[4-(1-benzylimidazol-2-yl)phenoxy]-3-methylsulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-[4-(1-benzylimidazol-2-yl)phenoxy]-3-methylsulfonylbenzoate
PubChem CID67662205
Molecular FormulaC25H22N2O5S
Molecular Weight462.53 g/mol
Exact Mass462.12
IUPAC Namemethyl 2-[4-(1-benzylimidazol-2-yl)phenoxy]-3-methylsulfonylbenzoate
SMILESCOC(=O)c1cccc(S(C)(=O)=O)c1Oc1ccc(-c2nccn2Cc2ccccc2)cc1
InChIInChI=1S/C25H22N2O5S/c1-31-25(28)21-9-6-10-22(33(2,29)30)23(21)32-20-13-11-19(12-14-20)24-26-15-16-27(24)17-18-7-4-3-5-8-18/h3-16H,17H2,1-2H3
InChIKeyBHXTUBJVEWJPBI-UHFFFAOYSA-N
XLogP4.58
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(1-benzylimidazol-2-yl)phenoxy]-3-methylsulfonylbenzoate?
The IUPAC name of methyl 2-[4-(1-benzylimidazol-2-yl)phenoxy]-3-methylsulfonylbenzoate (CID 67662205) is methyl 2-[4-(1-benzylimidazol-2-yl)phenoxy]-3-methylsulfonylbenzoate.
What is the SMILES notation for methyl 2-[4-(1-benzylimidazol-2-yl)phenoxy]-3-methylsulfonylbenzoate?
The canonical SMILES for methyl 2-[4-(1-benzylimidazol-2-yl)phenoxy]-3-methylsulfonylbenzoate is COC(=O)c1cccc(S(C)(=O)=O)c1Oc1ccc(-c2nccn2Cc2ccccc2)cc1.
What is the InChIKey of methyl 2-[4-(1-benzylimidazol-2-yl)phenoxy]-3-methylsulfonylbenzoate?
The InChIKey is BHXTUBJVEWJPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O5S/c1-31-25(28)21-9-6-10-22(33(2,29)30)23(21)32-20-13-11-19(12-14-20)24-26-15-16-27(24)17-18-7-4-3-5-8-18/h3-16H,17H2,1-2H3.
What are the key properties of methyl 2-[4-(1-benzylimidazol-2-yl)phenoxy]-3-methylsulfonylbenzoate?
methyl 2-[4-(1-benzylimidazol-2-yl)phenoxy]-3-methylsulfonylbenzoate has a molecular weight of 462.53 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(1-benzylimidazol-2-yl)phenoxy]-3-methylsulfonylbenzoate is sourced from PubChem (CID 67662205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).