tert-butyl 2-[4-[[2-butyl-5-cyano-4-(1-hydroxypropan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate

C29H35N3O3 — CID 19036108

IUPACtert-butyl 2-[4-[[2-butyl-5-cyano-4-(1-hydroxypropan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate
SMILESCCCCc1nc(C(C)CO)c(C#N)n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C29H35N3O3/c1-6-7-12-26-31-27(20(2)19-33)25(17-30)32(26)18-21-13-15-22(16-14-21)23-10-8-9-11-24(23)28(34)35-29(3,4)5/h8-11,13-16,20,33H,6-7,12,18-19H2,1-5H3
InChIKeyVTLJLVJUPBPWLV-UHFFFAOYSA-N
MW473.62 g/mol
LogP5.86
Rot. Bonds9

About tert-butyl 2-[4-[[2-butyl-5-cyano-4-(1-hydroxypropan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate

tert-butyl 2-[4-[[2-butyl-5-cyano-4-(1-hydroxypropan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate (PubChem CID 19036108) has the molecular formula C29H35N3O3 and a molecular weight of 473.62 g/mol. Its IUPAC name is tert-butyl 2-[4-[[2-butyl-5-cyano-4-(1-hydroxypropan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[2-butyl-5-cyano-4-(1-hydroxypropan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate
PubChem CID19036108
Molecular FormulaC29H35N3O3
Molecular Weight473.62 g/mol
Exact Mass473.27
IUPAC Nametert-butyl 2-[4-[[2-butyl-5-cyano-4-(1-hydroxypropan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate
SMILESCCCCc1nc(C(C)CO)c(C#N)n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C29H35N3O3/c1-6-7-12-26-31-27(20(2)19-33)25(17-30)32(26)18-21-13-15-22(16-14-21)23-10-8-9-11-24(23)28(34)35-29(3,4)5/h8-11,13-16,20,33H,6-7,12,18-19H2,1-5H3
InChIKeyVTLJLVJUPBPWLV-UHFFFAOYSA-N
XLogP5.86
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.62
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[2-butyl-5-cyano-4-(1-hydroxypropan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate?
The IUPAC name of tert-butyl 2-[4-[[2-butyl-5-cyano-4-(1-hydroxypropan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate (CID 19036108) is tert-butyl 2-[4-[[2-butyl-5-cyano-4-(1-hydroxypropan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate.
What is the SMILES notation for tert-butyl 2-[4-[[2-butyl-5-cyano-4-(1-hydroxypropan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate?
The canonical SMILES for tert-butyl 2-[4-[[2-butyl-5-cyano-4-(1-hydroxypropan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate is CCCCc1nc(C(C)CO)c(C#N)n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[4-[[2-butyl-5-cyano-4-(1-hydroxypropan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate?
The InChIKey is VTLJLVJUPBPWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O3/c1-6-7-12-26-31-27(20(2)19-33)25(17-30)32(26)18-21-13-15-22(16-14-21)23-10-8-9-11-24(23)28(34)35-29(3,4)5/h8-11,13-16,20,33H,6-7,12,18-19H2,1-5H3.
What are the key properties of tert-butyl 2-[4-[[2-butyl-5-cyano-4-(1-hydroxypropan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate?
tert-butyl 2-[4-[[2-butyl-5-cyano-4-(1-hydroxypropan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate has a molecular weight of 473.62 g/mol, XLogP of 5.86, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[2-butyl-5-cyano-4-(1-hydroxypropan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 19036108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).