tert-butyl 4-[4-[(4-methylsulfinylphenyl)methoxy]phenyl]imidazole-1-carboxylate

C22H24N2O4S — CID 167474074

IUPACtert-butyl 4-[4-[(4-methylsulfinylphenyl)methoxy]phenyl]imidazole-1-carboxylate
SMILESCS(=O)c1ccc(COc2ccc(-c3cn(C(=O)OC(C)(C)C)cn3)cc2)cc1
InChIInChI=1S/C22H24N2O4S/c1-22(2,3)28-21(25)24-13-20(23-15-24)17-7-9-18(10-8-17)27-14-16-5-11-19(12-6-16)29(4)26/h5-13,15H,14H2,1-4H3
InChIKeyCYHBCPRRMWTRRZ-UHFFFAOYSA-N
MW412.51 g/mol
LogP4.65
Rot. Bonds5

About tert-butyl 4-[4-[(4-methylsulfinylphenyl)methoxy]phenyl]imidazole-1-carboxylate

tert-butyl 4-[4-[(4-methylsulfinylphenyl)methoxy]phenyl]imidazole-1-carboxylate (PubChem CID 167474074) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is tert-butyl 4-[4-[(4-methylsulfinylphenyl)methoxy]phenyl]imidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(4-methylsulfinylphenyl)methoxy]phenyl]imidazole-1-carboxylate
PubChem CID167474074
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Nametert-butyl 4-[4-[(4-methylsulfinylphenyl)methoxy]phenyl]imidazole-1-carboxylate
SMILESCS(=O)c1ccc(COc2ccc(-c3cn(C(=O)OC(C)(C)C)cn3)cc2)cc1
InChIInChI=1S/C22H24N2O4S/c1-22(2,3)28-21(25)24-13-20(23-15-24)17-7-9-18(10-8-17)27-14-16-5-11-19(12-6-16)29(4)26/h5-13,15H,14H2,1-4H3
InChIKeyCYHBCPRRMWTRRZ-UHFFFAOYSA-N
XLogP4.65
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[4-[[4-(cyclopropanecarbonylamino)phenyl]methoxy]phenyl]imidazole-1-carboxylate
CID 167473977
tert-butyl 4-[4-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methoxy]phenyl]imidazole-1-carboxylate
CID 167474178
tert-butyl 4-phenylimidazole-1-carboxylate
CID 141103955
tert-butyl 4-[5-[(4-methylsulfinylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate
CID 51030809
tert-butyl 4-(3-aminophenyl)imidazole-1-carboxylate
CID 68839882
4-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]-N-[(4-methylsulfonylphenyl)methyl]imidazole-1-carboxamide
CID 167474264
1-methylsulfinyl-4-phenylmethoxybenzene
CID 70550112
tert-butyl 3-iodo-6-[(4-methoxyphenyl)methoxy]indole-1-carboxylate
CID 177277556
tert-butyl 4-benzylimidazole-1-carboxylate
CID 22958810
4-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]-N-(4-pyrazol-1-ylbutyl)imidazole-1-carboxamide
CID 176736364
tert-butyl N-[[4-[(S)-methylsulfinyl]phenyl]methyl]carbamate
CID 95974235
tert-butyl 4-[8-methyl-2-(4-methylsulfinylphenyl)imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162735609

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(4-methylsulfinylphenyl)methoxy]phenyl]imidazole-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(4-methylsulfinylphenyl)methoxy]phenyl]imidazole-1-carboxylate (CID 167474074) is tert-butyl 4-[4-[(4-methylsulfinylphenyl)methoxy]phenyl]imidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(4-methylsulfinylphenyl)methoxy]phenyl]imidazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(4-methylsulfinylphenyl)methoxy]phenyl]imidazole-1-carboxylate is CS(=O)c1ccc(COc2ccc(-c3cn(C(=O)OC(C)(C)C)cn3)cc2)cc1.
What is the InChIKey of tert-butyl 4-[4-[(4-methylsulfinylphenyl)methoxy]phenyl]imidazole-1-carboxylate?
The InChIKey is CYHBCPRRMWTRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-22(2,3)28-21(25)24-13-20(23-15-24)17-7-9-18(10-8-17)27-14-16-5-11-19(12-6-16)29(4)26/h5-13,15H,14H2,1-4H3.
What are the key properties of tert-butyl 4-[4-[(4-methylsulfinylphenyl)methoxy]phenyl]imidazole-1-carboxylate?
tert-butyl 4-[4-[(4-methylsulfinylphenyl)methoxy]phenyl]imidazole-1-carboxylate has a molecular weight of 412.51 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(4-methylsulfinylphenyl)methoxy]phenyl]imidazole-1-carboxylate is sourced from PubChem (CID 167474074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).