[4-(nitrooxymethyl)phenyl] 5-[2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]phenyl]tetrazole-2-carboxylate

C30H26ClN7O6 — CID 143266639

About [4-(nitrooxymethyl)phenyl] 5-[2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]phenyl]tetrazole-2-carboxylate

[4-(nitrooxymethyl)phenyl] 5-[2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]phenyl]tetrazole-2-carboxylate (PubChem CID 143266639) has the molecular formula C30H26ClN7O6 and a molecular weight of 616.03 g/mol. Its IUPAC name is [4-(nitrooxymethyl)phenyl] 5-[2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]phenyl]tetrazole-2-carboxylate.

Molecular Properties

• Compound Name: [4-(nitrooxymethyl)phenyl] 5-[2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]phenyl]tetrazole-2-carboxylate
• PubChem CID: 143266639
• Molecular Formula: C30H26ClN7O6
• Molecular Weight: 616.03 g/mol
• Exact Mass: 615.16
• IUPAC Name: [4-(nitrooxymethyl)phenyl] 5-[2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]phenyl]tetrazole-2-carboxylate
• SMILES: CCCCc1nc(Cl)c(C=O)n1Cc1ccc(-c2ccccc2-c2nnn(C(=O)Oc3ccc(CO[N+](=O)[O-])cc3)n2)cc1
• InChI: InChI=1S/C30H26ClN7O6/c1-2-3-8-27-32-28(31)26(18-39)36(27)17-20-9-13-22(14-10-20)24-6-4-5-7-25(24)29-33-35-37(34-29)30(40)44-23-15-11-21(12-16-23)19-43-38(41)42/h4-7,9-16,18H,2-3,8,17,19H2,1H3
• InChIKey: BJYMQGLVKULALA-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 157.16 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	616.03
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(nitrooxymethyl)phenyl] 5-[2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]phenyl]tetrazole-2-carboxylate?

The IUPAC name of [4-(nitrooxymethyl)phenyl] 5-[2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]phenyl]tetrazole-2-carboxylate (CID 143266639) is [4-(nitrooxymethyl)phenyl] 5-[2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]phenyl]tetrazole-2-carboxylate.

What is the SMILES notation for [4-(nitrooxymethyl)phenyl] 5-[2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]phenyl]tetrazole-2-carboxylate?

The canonical SMILES for [4-(nitrooxymethyl)phenyl] 5-[2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]phenyl]tetrazole-2-carboxylate is CCCCc1nc(Cl)c(C=O)n1Cc1ccc(-c2ccccc2-c2nnn(C(=O)Oc3ccc(CO[N+](=O)[O-])cc3)n2)cc1.

What is the InChIKey of [4-(nitrooxymethyl)phenyl] 5-[2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]phenyl]tetrazole-2-carboxylate?

The InChIKey is BJYMQGLVKULALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClN7O6/c1-2-3-8-27-32-28(31)26(18-39)36(27)17-20-9-13-22(14-10-20)24-6-4-5-7-25(24)29-33-35-37(34-29)30(40)44-23-15-11-21(12-16-23)19-43-38(41)42/h4-7,9-16,18H,2-3,8,17,19H2,1H3.

What are the key properties of [4-(nitrooxymethyl)phenyl] 5-[2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]phenyl]tetrazole-2-carboxylate?

[4-(nitrooxymethyl)phenyl] 5-[2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]phenyl]tetrazole-2-carboxylate has a molecular weight of 616.03 g/mol, XLogP of 5.82, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(nitrooxymethyl)phenyl] 5-[2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]phenyl]tetrazole-2-carboxylate is sourced from PubChem (CID 143266639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).