2-methylpropyl 3-[1-(4-phenylmethoxyphenyl)ethyl]imidazole-4-carboxylate

C23H26N2O3 — CID 177334658

IUPAC2-methylpropyl 3-[1-(4-phenylmethoxyphenyl)ethyl]imidazole-4-carboxylate
SMILESCC(C)COC(=O)c1cncn1C(C)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C23H26N2O3/c1-17(2)14-28-23(26)22-13-24-16-25(22)18(3)20-9-11-21(12-10-20)27-15-19-7-5-4-6-8-19/h4-13,16-18H,14-15H2,1-3H3
InChIKeyYIIJSHUOOPCYPZ-UHFFFAOYSA-N
MW378.47 g/mol
LogP4.88
Rot. Bonds8

About 2-methylpropyl 3-[1-(4-phenylmethoxyphenyl)ethyl]imidazole-4-carboxylate

2-methylpropyl 3-[1-(4-phenylmethoxyphenyl)ethyl]imidazole-4-carboxylate (PubChem CID 177334658) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is 2-methylpropyl 3-[1-(4-phenylmethoxyphenyl)ethyl]imidazole-4-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 3-[1-(4-phenylmethoxyphenyl)ethyl]imidazole-4-carboxylate
PubChem CID177334658
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name2-methylpropyl 3-[1-(4-phenylmethoxyphenyl)ethyl]imidazole-4-carboxylate
SMILESCC(C)COC(=O)c1cncn1C(C)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C23H26N2O3/c1-17(2)14-28-23(26)22-13-24-16-25(22)18(3)20-9-11-21(12-10-20)27-15-19-7-5-4-6-8-19/h4-13,16-18H,14-15H2,1-3H3
InChIKeyYIIJSHUOOPCYPZ-UHFFFAOYSA-N
XLogP4.88
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methylpropyl 3-[(1R)-1-(4-methylphenyl)ethyl]imidazole-4-carboxylate
CID 177334632
(2-methyl-3-oxopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 129313659
2-methylpropyl 4-phenylmethoxybenzoate
CID 19702441
methoxycarbonyloxymethyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 154601739
ethyl 3-[(1R)-1-(4-methylphenyl)ethyl]imidazole-4-carboxylate
CID 177334567
(1-hydroxycyclobutyl)methyl 3-(1-phenylethyl)imidazole-4-carboxylate
CID 155373640
3-propan-2-yloxycarbonyloxypropyl 3-(1-phenylethyl)imidazole-4-carboxylate
CID 174877574
(2-cyclobutyloxy-2-oxoethyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 118246213
[3-methoxy-2-(1,4-oxazin-4-yl)-3-oxopropyl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 71656298
(2-morpholin-4-yl-3-oxobutyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 118246244
(4-methoxycarbonylphenyl) 3-(1-phenylethyl)imidazole-4-carboxylate
CID 174872426
(3-methyloxetan-3-yl)methyl 3-(1-phenylethyl)imidazole-4-carboxylate
CID 155373628

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-[1-(4-phenylmethoxyphenyl)ethyl]imidazole-4-carboxylate?
The IUPAC name of 2-methylpropyl 3-[1-(4-phenylmethoxyphenyl)ethyl]imidazole-4-carboxylate (CID 177334658) is 2-methylpropyl 3-[1-(4-phenylmethoxyphenyl)ethyl]imidazole-4-carboxylate.
What is the SMILES notation for 2-methylpropyl 3-[1-(4-phenylmethoxyphenyl)ethyl]imidazole-4-carboxylate?
The canonical SMILES for 2-methylpropyl 3-[1-(4-phenylmethoxyphenyl)ethyl]imidazole-4-carboxylate is CC(C)COC(=O)c1cncn1C(C)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 2-methylpropyl 3-[1-(4-phenylmethoxyphenyl)ethyl]imidazole-4-carboxylate?
The InChIKey is YIIJSHUOOPCYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-17(2)14-28-23(26)22-13-24-16-25(22)18(3)20-9-11-21(12-10-20)27-15-19-7-5-4-6-8-19/h4-13,16-18H,14-15H2,1-3H3.
What are the key properties of 2-methylpropyl 3-[1-(4-phenylmethoxyphenyl)ethyl]imidazole-4-carboxylate?
2-methylpropyl 3-[1-(4-phenylmethoxyphenyl)ethyl]imidazole-4-carboxylate has a molecular weight of 378.47 g/mol, XLogP of 4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-[1-(4-phenylmethoxyphenyl)ethyl]imidazole-4-carboxylate is sourced from PubChem (CID 177334658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).