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

C29H30N6O6 — CID 139634795

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

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-(ethoxymethyl)-2-prop-1-en-2-yl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-4-carboxylate (PubChem CID 139634795) has the molecular formula C29H30N6O6 and a molecular weight of 558.60 g/mol. Its IUPAC name is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-(ethoxymethyl)-2-prop-1-en-2-yl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-4-carboxylate.

Molecular Properties

• Compound Name: (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-(ethoxymethyl)-2-prop-1-en-2-yl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-4-carboxylate
• PubChem CID: 139634795
• Molecular Formula: C29H30N6O6
• Molecular Weight: 558.60 g/mol
• Exact Mass: 558.22
• IUPAC Name: (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-(ethoxymethyl)-2-prop-1-en-2-yl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-4-carboxylate
• SMILES: C=C(C)C1(COCC)NC=C(C(=O)OCc2oc(=O)oc2C)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C29H30N6O6/c1-5-38-17-29(18(2)3)30-14-24(27(36)39-16-25-19(4)40-28(37)41-25)35(29)15-20-10-12-21(13-11-20)22-8-6-7-9-23(22)26-31-33-34-32-26/h6-14,30H,2,5,15-17H2,1,3-4H3,(H,31,32,33,34)
• InChIKey: LKTFFJQHDFPIAK-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 148.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.60
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-(ethoxymethyl)-2-prop-1-en-2-yl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-4-carboxylate (CID 139634795) is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-(ethoxymethyl)-2-prop-1-en-2-yl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-4-carboxylate.

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

The canonical SMILES for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-(ethoxymethyl)-2-prop-1-en-2-yl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-4-carboxylate is C=C(C)C1(COCC)NC=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-(ethoxymethyl)-2-prop-1-en-2-yl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-4-carboxylate?

The InChIKey is LKTFFJQHDFPIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O6/c1-5-38-17-29(18(2)3)30-14-24(27(36)39-16-25-19(4)40-28(37)41-25)35(29)15-20-10-12-21(13-11-20)22-8-6-7-9-23(22)26-31-33-34-32-26/h6-14,30H,2,5,15-17H2,1,3-4H3,(H,31,32,33,34).

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

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-(ethoxymethyl)-2-prop-1-en-2-yl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-4-carboxylate has a molecular weight of 558.60 g/mol, XLogP of 3.69, 11 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-(ethoxymethyl)-2-prop-1-en-2-yl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-4-carboxylate is sourced from PubChem (CID 139634795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).