2-[[4-[[5-(hydroxymethyl)-2-propylsulfanylimidazol-1-yl]methyl]phenoxy]methyl]benzoic acid

C22H24N2O4S — CID 19815366

IUPAC2-[[4-[[5-(hydroxymethyl)-2-propylsulfanylimidazol-1-yl]methyl]phenoxy]methyl]benzoic acid
SMILESCCCSc1ncc(CO)n1Cc1ccc(OCc2ccccc2C(=O)O)cc1
InChIInChI=1S/C22H24N2O4S/c1-2-11-29-22-23-12-18(14-25)24(22)13-16-7-9-19(10-8-16)28-15-17-5-3-4-6-20(17)21(26)27/h3-10,12,25H,2,11,13-15H2,1H3,(H,26,27)
InChIKeyVAWFUVYSBNWGEJ-UHFFFAOYSA-N
MW412.51 g/mol
LogP4.20
Rot. Bonds10

About 2-[[4-[[5-(hydroxymethyl)-2-propylsulfanylimidazol-1-yl]methyl]phenoxy]methyl]benzoic acid

2-[[4-[[5-(hydroxymethyl)-2-propylsulfanylimidazol-1-yl]methyl]phenoxy]methyl]benzoic acid (PubChem CID 19815366) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is 2-[[4-[[5-(hydroxymethyl)-2-propylsulfanylimidazol-1-yl]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[[5-(hydroxymethyl)-2-propylsulfanylimidazol-1-yl]methyl]phenoxy]methyl]benzoic acid
PubChem CID19815366
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name2-[[4-[[5-(hydroxymethyl)-2-propylsulfanylimidazol-1-yl]methyl]phenoxy]methyl]benzoic acid
SMILESCCCSc1ncc(CO)n1Cc1ccc(OCc2ccccc2C(=O)O)cc1
InChIInChI=1S/C22H24N2O4S/c1-2-11-29-22-23-12-18(14-25)24(22)13-16-7-9-19(10-8-16)28-15-17-5-3-4-6-20(17)21(26)27/h3-10,12,25H,2,11,13-15H2,1H3,(H,26,27)
InChIKeyVAWFUVYSBNWGEJ-UHFFFAOYSA-N
XLogP4.20
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[5-(hydroxymethyl)-2-propylsulfanylimidazol-1-yl]methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 2-[[4-[[5-(hydroxymethyl)-2-propylsulfanylimidazol-1-yl]methyl]phenoxy]methyl]benzoic acid (CID 19815366) is 2-[[4-[[5-(hydroxymethyl)-2-propylsulfanylimidazol-1-yl]methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 2-[[4-[[5-(hydroxymethyl)-2-propylsulfanylimidazol-1-yl]methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 2-[[4-[[5-(hydroxymethyl)-2-propylsulfanylimidazol-1-yl]methyl]phenoxy]methyl]benzoic acid is CCCSc1ncc(CO)n1Cc1ccc(OCc2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[[4-[[5-(hydroxymethyl)-2-propylsulfanylimidazol-1-yl]methyl]phenoxy]methyl]benzoic acid?
The InChIKey is VAWFUVYSBNWGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-2-11-29-22-23-12-18(14-25)24(22)13-16-7-9-19(10-8-16)28-15-17-5-3-4-6-20(17)21(26)27/h3-10,12,25H,2,11,13-15H2,1H3,(H,26,27).
What are the key properties of 2-[[4-[[5-(hydroxymethyl)-2-propylsulfanylimidazol-1-yl]methyl]phenoxy]methyl]benzoic acid?
2-[[4-[[5-(hydroxymethyl)-2-propylsulfanylimidazol-1-yl]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 412.51 g/mol, XLogP of 4.20, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[5-(hydroxymethyl)-2-propylsulfanylimidazol-1-yl]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 19815366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).