2-(imidazol-1-ylmethyl)-3-[(3-methylsulfonyl-4-phenylphenoxy)methyl]benzoic acid

C25H22N2O5S — CID 67118933

IUPAC2-(imidazol-1-ylmethyl)-3-[(3-methylsulfonyl-4-phenylphenoxy)methyl]benzoic acid
SMILESCS(=O)(=O)c1cc(OCc2cccc(C(=O)O)c2Cn2ccnc2)ccc1-c1ccccc1
InChIInChI=1S/C25H22N2O5S/c1-33(30,31)24-14-20(10-11-21(24)18-6-3-2-4-7-18)32-16-19-8-5-9-22(25(28)29)23(19)15-27-13-12-26-17-27/h2-14,17H,15-16H2,1H3,(H,28,29)
InChIKeyBGXSZHRCWPVQJQ-UHFFFAOYSA-N
MW462.53 g/mol
LogP4.28
Rot. Bonds8

About 2-(imidazol-1-ylmethyl)-3-[(3-methylsulfonyl-4-phenylphenoxy)methyl]benzoic acid

2-(imidazol-1-ylmethyl)-3-[(3-methylsulfonyl-4-phenylphenoxy)methyl]benzoic acid (PubChem CID 67118933) has the molecular formula C25H22N2O5S and a molecular weight of 462.53 g/mol. Its IUPAC name is 2-(imidazol-1-ylmethyl)-3-[(3-methylsulfonyl-4-phenylphenoxy)methyl]benzoic acid.

Molecular Properties

Compound Name2-(imidazol-1-ylmethyl)-3-[(3-methylsulfonyl-4-phenylphenoxy)methyl]benzoic acid
PubChem CID67118933
Molecular FormulaC25H22N2O5S
Molecular Weight462.53 g/mol
Exact Mass462.12
IUPAC Name2-(imidazol-1-ylmethyl)-3-[(3-methylsulfonyl-4-phenylphenoxy)methyl]benzoic acid
SMILESCS(=O)(=O)c1cc(OCc2cccc(C(=O)O)c2Cn2ccnc2)ccc1-c1ccccc1
InChIInChI=1S/C25H22N2O5S/c1-33(30,31)24-14-20(10-11-21(24)18-6-3-2-4-7-18)32-16-19-8-5-9-22(25(28)29)23(19)15-27-13-12-26-17-27/h2-14,17H,15-16H2,1H3,(H,28,29)
InChIKeyBGXSZHRCWPVQJQ-UHFFFAOYSA-N
XLogP4.28
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(imidazol-1-ylmethyl)-3-[(3-methylsulfonyl-4-phenylphenoxy)methyl]benzoic acid?
The IUPAC name of 2-(imidazol-1-ylmethyl)-3-[(3-methylsulfonyl-4-phenylphenoxy)methyl]benzoic acid (CID 67118933) is 2-(imidazol-1-ylmethyl)-3-[(3-methylsulfonyl-4-phenylphenoxy)methyl]benzoic acid.
What is the SMILES notation for 2-(imidazol-1-ylmethyl)-3-[(3-methylsulfonyl-4-phenylphenoxy)methyl]benzoic acid?
The canonical SMILES for 2-(imidazol-1-ylmethyl)-3-[(3-methylsulfonyl-4-phenylphenoxy)methyl]benzoic acid is CS(=O)(=O)c1cc(OCc2cccc(C(=O)O)c2Cn2ccnc2)ccc1-c1ccccc1.
What is the InChIKey of 2-(imidazol-1-ylmethyl)-3-[(3-methylsulfonyl-4-phenylphenoxy)methyl]benzoic acid?
The InChIKey is BGXSZHRCWPVQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O5S/c1-33(30,31)24-14-20(10-11-21(24)18-6-3-2-4-7-18)32-16-19-8-5-9-22(25(28)29)23(19)15-27-13-12-26-17-27/h2-14,17H,15-16H2,1H3,(H,28,29).
What are the key properties of 2-(imidazol-1-ylmethyl)-3-[(3-methylsulfonyl-4-phenylphenoxy)methyl]benzoic acid?
2-(imidazol-1-ylmethyl)-3-[(3-methylsulfonyl-4-phenylphenoxy)methyl]benzoic acid has a molecular weight of 462.53 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(imidazol-1-ylmethyl)-3-[(3-methylsulfonyl-4-phenylphenoxy)methyl]benzoic acid is sourced from PubChem (CID 67118933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).