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

C25H22N2O5S — CID 19698727

IUPACmethyl 4-[2-(1-benzylimidazol-2-yl)phenoxy]-3-methylsulfonylbenzoate
SMILESCOC(=O)c1ccc(Oc2ccccc2-c2nccn2Cc2ccccc2)c(S(C)(=O)=O)c1
InChIInChI=1S/C25H22N2O5S/c1-31-25(28)19-12-13-22(23(16-19)33(2,29)30)32-21-11-7-6-10-20(21)24-26-14-15-27(24)17-18-8-4-3-5-9-18/h3-16H,17H2,1-2H3
InChIKeyHKDHDAJJYYXETA-UHFFFAOYSA-N
MW462.53 g/mol
LogP4.58
Rot. Bonds7

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

methyl 4-[2-(1-benzylimidazol-2-yl)phenoxy]-3-methylsulfonylbenzoate (PubChem CID 19698727) has the molecular formula C25H22N2O5S and a molecular weight of 462.53 g/mol. Its IUPAC name is methyl 4-[2-(1-benzylimidazol-2-yl)phenoxy]-3-methylsulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-[2-(1-benzylimidazol-2-yl)phenoxy]-3-methylsulfonylbenzoate
PubChem CID19698727
Molecular FormulaC25H22N2O5S
Molecular Weight462.53 g/mol
Exact Mass462.12
IUPAC Namemethyl 4-[2-(1-benzylimidazol-2-yl)phenoxy]-3-methylsulfonylbenzoate
SMILESCOC(=O)c1ccc(Oc2ccccc2-c2nccn2Cc2ccccc2)c(S(C)(=O)=O)c1
InChIInChI=1S/C25H22N2O5S/c1-31-25(28)19-12-13-22(23(16-19)33(2,29)30)32-21-11-7-6-10-20(21)24-26-14-15-27(24)17-18-8-4-3-5-9-18/h3-16H,17H2,1-2H3
InChIKeyHKDHDAJJYYXETA-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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Related Compounds

N-(diaminomethylidene)-4-[4-[1-hydroxy-2-(1H-imidazol-2-yl)ethyl]phenoxy]-3-methylsulfonylbenzamide
CID 18788850
4-[4-[2-(1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzoic acid
CID 18788878
4-[4-(3-Imidazol-1-ylpropyl)-2-sulfamoylphenoxy]-3-methylsulfonylbenzoic acid
CID 54045486
[4-(1-Benzylimidazol-2-yl)phenyl] 2-methyl-3-methylsulfonylbenzenecarboperoxoate
CID 54116200
4-[4-[2-(1H-imidazol-2-yl)acetyl]phenoxy]-3-methylsulfonylbenzoic acid
CID 56978347
4-[4-[1-hydroxy-2-(1H-imidazol-2-yl)ethyl]phenoxy]-3-methylsulfonylbenzoic acid
CID 57006457
N-(diaminomethylidene)-4-[4-(3-imidazol-1-ylpropyl)-2-sulfamoylphenoxy]-3-methylsulfonylbenzamide
CID 57007153
2-(Imidazol-1-ylmethyl)-3-[(3-methylsulfonyl-4-phenylphenoxy)methyl]benzoic acid
CID 67118933
2-(Imidazol-1-ylmethyl)-4-methylsulfonyl-3-[(4-phenylphenoxy)methyl]benzoic acid
CID 67118934
N-(diaminomethylidene)-4-[4-(1-hydroxy-2-imidazol-1-ylethyl)phenoxy]-3-methylsulfonylbenzamide
CID 67588794
Methyl 2-[4-(1-benzylimidazol-2-yl)phenoxy]-3-methylsulfonylbenzoate
CID 67662205
2-hydroxyethyl 4-[2-(1H-imidazol-2-yl)phenoxy]-3-methylsulfonylbenzoate
CID 67663038

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(1-benzylimidazol-2-yl)phenoxy]-3-methylsulfonylbenzoate?
The IUPAC name of methyl 4-[2-(1-benzylimidazol-2-yl)phenoxy]-3-methylsulfonylbenzoate (CID 19698727) is methyl 4-[2-(1-benzylimidazol-2-yl)phenoxy]-3-methylsulfonylbenzoate.
What is the SMILES notation for methyl 4-[2-(1-benzylimidazol-2-yl)phenoxy]-3-methylsulfonylbenzoate?
The canonical SMILES for methyl 4-[2-(1-benzylimidazol-2-yl)phenoxy]-3-methylsulfonylbenzoate is COC(=O)c1ccc(Oc2ccccc2-c2nccn2Cc2ccccc2)c(S(C)(=O)=O)c1.
What is the InChIKey of methyl 4-[2-(1-benzylimidazol-2-yl)phenoxy]-3-methylsulfonylbenzoate?
The InChIKey is HKDHDAJJYYXETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O5S/c1-31-25(28)19-12-13-22(23(16-19)33(2,29)30)32-21-11-7-6-10-20(21)24-26-14-15-27(24)17-18-8-4-3-5-9-18/h3-16H,17H2,1-2H3.
What are the key properties of methyl 4-[2-(1-benzylimidazol-2-yl)phenoxy]-3-methylsulfonylbenzoate?
methyl 4-[2-(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 4-[2-(1-benzylimidazol-2-yl)phenoxy]-3-methylsulfonylbenzoate is sourced from PubChem (CID 19698727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).