methyl 2-[4-[[2-butyl-5-ethylsulfanyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoate

C25H30N2O3S — CID 21479036

IUPACmethyl 2-[4-[[2-butyl-5-ethylsulfanyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoate
SMILESCCCCc1nc(CO)c(SCC)n1Cc1ccc(-c2ccccc2C(=O)OC)cc1
InChIInChI=1S/C25H30N2O3S/c1-4-6-11-23-26-22(17-28)24(31-5-2)27(23)16-18-12-14-19(15-13-18)20-9-7-8-10-21(20)25(29)30-3/h7-10,12-15,28H,4-6,11,16-17H2,1-3H3
InChIKeyOKNYROVVUFMQBG-UHFFFAOYSA-N
MW438.59 g/mol
LogP5.33
Rot. Bonds10

About methyl 2-[4-[[2-butyl-5-ethylsulfanyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoate

methyl 2-[4-[[2-butyl-5-ethylsulfanyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoate (PubChem CID 21479036) has the molecular formula C25H30N2O3S and a molecular weight of 438.59 g/mol. Its IUPAC name is methyl 2-[4-[[2-butyl-5-ethylsulfanyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[[2-butyl-5-ethylsulfanyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoate
PubChem CID21479036
Molecular FormulaC25H30N2O3S
Molecular Weight438.59 g/mol
Exact Mass438.20
IUPAC Namemethyl 2-[4-[[2-butyl-5-ethylsulfanyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoate
SMILESCCCCc1nc(CO)c(SCC)n1Cc1ccc(-c2ccccc2C(=O)OC)cc1
InChIInChI=1S/C25H30N2O3S/c1-4-6-11-23-26-22(17-28)24(31-5-2)27(23)16-18-12-14-19(15-13-18)20-9-7-8-10-21(20)25(29)30-3/h7-10,12-15,28H,4-6,11,16-17H2,1-3H3
InChIKeyOKNYROVVUFMQBG-UHFFFAOYSA-N
XLogP5.33
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.59
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[4-[[2-butyl-5-ethylsulfanyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoate with MolForge

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Related Compounds

2-[2-[[2-butyl-5-ethylsulfanyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 67703424
methyl 2-[4-[[2-butyl-4-chloro-5-(1,3-dioxolan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate
CID 23661367
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl 2-butyl-5-ethyl-3-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]imidazole-4-carboxylate
CID 54504034
methyl 2-[4-[[2-butyl-4-chloro-5-[(4-chlorophenyl)methyliminomethyl]imidazol-1-yl]methyl]phenyl]benzoate
CID 23661550
2-[4-[[2-butyl-5-carbamoyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 19963336
2-butyl-3-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid
CID 139620016
methyl 2-[4-[[2-butyl-4-chloro-5-(2-methoxyethoxymethoxymethyl)imidazol-1-yl]methyl]phenyl]benzoate
CID 15698088
methyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 14962909
2-[4-[(2-butyl-5-methoxycarbonyl-4H-pyrrolo[2,3-d]imidazol-3-yl)methyl]phenyl]benzoic acid
CID 67024372
methyl 2-butyl-3-[[4-(2-formylphenyl)phenyl]methyl]benzimidazole-4-carboxylate
CID 54450185
2-[4-[[2-butyl-5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 54076355
ethane;methyl 2-butyl-3-[[4-[2-[1-(2-methyliminohydrazinyl)ethenyl]phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 143894659

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[2-butyl-5-ethylsulfanyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoate?
The IUPAC name of methyl 2-[4-[[2-butyl-5-ethylsulfanyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoate (CID 21479036) is methyl 2-[4-[[2-butyl-5-ethylsulfanyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoate.
What is the SMILES notation for methyl 2-[4-[[2-butyl-5-ethylsulfanyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoate?
The canonical SMILES for methyl 2-[4-[[2-butyl-5-ethylsulfanyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoate is CCCCc1nc(CO)c(SCC)n1Cc1ccc(-c2ccccc2C(=O)OC)cc1.
What is the InChIKey of methyl 2-[4-[[2-butyl-5-ethylsulfanyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoate?
The InChIKey is OKNYROVVUFMQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3S/c1-4-6-11-23-26-22(17-28)24(31-5-2)27(23)16-18-12-14-19(15-13-18)20-9-7-8-10-21(20)25(29)30-3/h7-10,12-15,28H,4-6,11,16-17H2,1-3H3.
What are the key properties of methyl 2-[4-[[2-butyl-5-ethylsulfanyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoate?
methyl 2-[4-[[2-butyl-5-ethylsulfanyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoate has a molecular weight of 438.59 g/mol, XLogP of 5.33, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[2-butyl-5-ethylsulfanyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 21479036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).