1-[[(2R,4R)-2-(5-chlorothiophen-2-yl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid

C24H22ClN3O6S — CID 70592067

About 1-[[(2R,4R)-2-(5-chlorothiophen-2-yl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid

1-[[(2R,4R)-2-(5-chlorothiophen-2-yl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid (PubChem CID 70592067) has the molecular formula C24H22ClN3O6S and a molecular weight of 515.98 g/mol. Its IUPAC name is 1-[[(2R,4R)-2-(5-chlorothiophen-2-yl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid.

Molecular Properties

• Compound Name: 1-[[(2R,4R)-2-(5-chlorothiophen-2-yl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid
• PubChem CID: 70592067
• Molecular Formula: C24H22ClN3O6S
• Molecular Weight: 515.98 g/mol
• Exact Mass: 515.09
• IUPAC Name: 1-[[(2R,4R)-2-(5-chlorothiophen-2-yl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid
• SMILES: Clc1ccc([C@]2(Cn3ccnc3)OC[C@@H](COc3ccc(-c4ccccc4)cc3)O2)s1.O=[N+]([O-])O
• InChI: InChI=1S/C24H21ClN2O3S.HNO3/c25-23-11-10-22(31-23)24(16-27-13-12-26-17-27)29-15-21(30-24)14-28-20-8-6-19(7-9-20)18-4-2-1-3-5-18;2-1(3)4/h1-13,17,21H,14-16H2;(H,2,3,4)/t21-,24-;/m1./s1
• InChIKey: IYZFMAWGNSCEEX-MBUMRYSBSA-N
• XLogP: 5.26
• TPSA: 108.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.98
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 1-[[(2R,4R)-2-(5-chlorothiophen-2-yl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid?

The IUPAC name of 1-[[(2R,4R)-2-(5-chlorothiophen-2-yl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid (CID 70592067) is 1-[[(2R,4R)-2-(5-chlorothiophen-2-yl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid.

What is the SMILES notation for 1-[[(2R,4R)-2-(5-chlorothiophen-2-yl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid?

The canonical SMILES for 1-[[(2R,4R)-2-(5-chlorothiophen-2-yl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid is Clc1ccc([C@]2(Cn3ccnc3)OC[C@@H](COc3ccc(-c4ccccc4)cc3)O2)s1.O=[N+]([O-])O.

What is the InChIKey of 1-[[(2R,4R)-2-(5-chlorothiophen-2-yl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid?

The InChIKey is IYZFMAWGNSCEEX-MBUMRYSBSA-N. The full InChI is InChI=1S/C24H21ClN2O3S.HNO3/c25-23-11-10-22(31-23)24(16-27-13-12-26-17-27)29-15-21(30-24)14-28-20-8-6-19(7-9-20)18-4-2-1-3-5-18;2-1(3)4/h1-13,17,21H,14-16H2;(H,2,3,4)/t21-,24-;/m1./s1.

What are the key properties of 1-[[(2R,4R)-2-(5-chlorothiophen-2-yl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid?

1-[[(2R,4R)-2-(5-chlorothiophen-2-yl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid has a molecular weight of 515.98 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2R,4R)-2-(5-chlorothiophen-2-yl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid is sourced from PubChem (CID 70592067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).