(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethyl-5-(2-hydroxypropan-2-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate

C28H28N6O6 — CID 19036090

About (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethyl-5-(2-hydroxypropan-2-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethyl-5-(2-hydroxypropan-2-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate (PubChem CID 19036090) has the molecular formula C28H28N6O6 and a molecular weight of 544.57 g/mol. Its IUPAC name is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethyl-5-(2-hydroxypropan-2-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate.

Molecular Properties

• Compound Name: (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethyl-5-(2-hydroxypropan-2-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
• PubChem CID: 19036090
• Molecular Formula: C28H28N6O6
• Molecular Weight: 544.57 g/mol
• Exact Mass: 544.21
• IUPAC Name: (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethyl-5-(2-hydroxypropan-2-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
• SMILES: CCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C28H28N6O6/c1-5-22-29-24(28(3,4)37)23(26(35)38-15-21-16(2)39-27(36)40-21)34(22)14-17-10-12-18(13-11-17)19-8-6-7-9-20(19)25-30-32-33-31-25/h6-13,37H,5,14-15H2,1-4H3,(H,30,31,32,33)
• InChIKey: UOPFXSCAEHGEKB-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 162.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.57
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethyl-5-(2-hydroxypropan-2-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethyl-5-(2-hydroxypropan-2-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate (CID 19036090) is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethyl-5-(2-hydroxypropan-2-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate.

What is the SMILES notation for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethyl-5-(2-hydroxypropan-2-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The canonical SMILES for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethyl-5-(2-hydroxypropan-2-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate is CCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethyl-5-(2-hydroxypropan-2-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The InChIKey is UOPFXSCAEHGEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O6/c1-5-22-29-24(28(3,4)37)23(26(35)38-15-21-16(2)39-27(36)40-21)34(22)14-17-10-12-18(13-11-17)19-8-6-7-9-20(19)25-30-32-33-31-25/h6-13,37H,5,14-15H2,1-4H3,(H,30,31,32,33).

What are the key properties of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethyl-5-(2-hydroxypropan-2-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethyl-5-(2-hydroxypropan-2-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate has a molecular weight of 544.57 g/mol, XLogP of 3.78, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-ethyl-5-(2-hydroxypropan-2-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate is sourced from PubChem (CID 19036090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).