1-[[(2S,4R)-2-(2-chloro-4-fluorophenyl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid

C26H23ClFN3O6 — CID 70589282

IUPAC1-[[(2S,4R)-2-(2-chloro-4-fluorophenyl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid
SMILESFc1ccc([C@]2(Cn3ccnc3)OC[C@@H](COc3ccc(-c4ccccc4)cc3)O2)c(Cl)c1.O=[N+]([O-])O
InChIInChI=1S/C26H22ClFN2O3.HNO3/c27-25-14-21(28)8-11-24(25)26(17-30-13-12-29-18-30)32-16-23(33-26)15-31-22-9-6-20(7-10-22)19-4-2-1-3-5-19;2-1(3)4/h1-14,18,23H,15-17H2;(H,2,3,4)/t23-,26-;/m1./s1
InChIKeyBFLSWKZPOYVISF-MIPPOABVSA-N
MW527.94 g/mol
LogP5.34
Rot. Bonds7

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

1-[[(2S,4R)-2-(2-chloro-4-fluorophenyl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid (PubChem CID 70589282) has the molecular formula C26H23ClFN3O6 and a molecular weight of 527.94 g/mol. Its IUPAC name is 1-[[(2S,4R)-2-(2-chloro-4-fluorophenyl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid.

Molecular Properties

Compound Name1-[[(2S,4R)-2-(2-chloro-4-fluorophenyl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid
PubChem CID70589282
Molecular FormulaC26H23ClFN3O6
Molecular Weight527.94 g/mol
Exact Mass527.13
IUPAC Name1-[[(2S,4R)-2-(2-chloro-4-fluorophenyl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid
SMILESFc1ccc([C@]2(Cn3ccnc3)OC[C@@H](COc3ccc(-c4ccccc4)cc3)O2)c(Cl)c1.O=[N+]([O-])O
InChIInChI=1S/C26H22ClFN2O3.HNO3/c27-25-14-21(28)8-11-24(25)26(17-30-13-12-29-18-30)32-16-23(33-26)15-31-22-9-6-20(7-10-22)19-4-2-1-3-5-19;2-1(3)4/h1-14,18,23H,15-17H2;(H,2,3,4)/t23-,26-;/m1./s1
InChIKeyBFLSWKZPOYVISF-MIPPOABVSA-N
XLogP5.34
TPSA108.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.94
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[[(2S,4R)-2-(2-chloro-4-methoxyphenyl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 54079230
1-[[(2R,4R)-2-(5-chlorothiophen-2-yl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid
CID 70592067
5-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1-methylimidazole;bis(nitric acid)
CID 88750870
5-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1-propylimidazole;bis(nitric acid)
CID 88702010
1-[[2-(2,4-dichlorophenyl)-4-[(3,5-dimethylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid;hydrate
CID 70588713
1-[[2-(2,4-dichlorophenyl)-4-[[4-(1H-pyrazol-5-yl)phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 12833827
1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-(ethoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid
CID 70588683
4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-nitroaniline
CID 54010959
1-[[4-[(3,5-dichlorophenoxy)methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 70590204
1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]pyrazole
CID 54282452
[4-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-phenylcarbamic acid
CID 54186816
1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]imidazole;dihydrochloride
CID 70575721

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,4R)-2-(2-chloro-4-fluorophenyl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid?
The IUPAC name of 1-[[(2S,4R)-2-(2-chloro-4-fluorophenyl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid (CID 70589282) is 1-[[(2S,4R)-2-(2-chloro-4-fluorophenyl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid.
What is the SMILES notation for 1-[[(2S,4R)-2-(2-chloro-4-fluorophenyl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid?
The canonical SMILES for 1-[[(2S,4R)-2-(2-chloro-4-fluorophenyl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid is Fc1ccc([C@]2(Cn3ccnc3)OC[C@@H](COc3ccc(-c4ccccc4)cc3)O2)c(Cl)c1.O=[N+]([O-])O.
What is the InChIKey of 1-[[(2S,4R)-2-(2-chloro-4-fluorophenyl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid?
The InChIKey is BFLSWKZPOYVISF-MIPPOABVSA-N. The full InChI is InChI=1S/C26H22ClFN2O3.HNO3/c27-25-14-21(28)8-11-24(25)26(17-30-13-12-29-18-30)32-16-23(33-26)15-31-22-9-6-20(7-10-22)19-4-2-1-3-5-19;2-1(3)4/h1-14,18,23H,15-17H2;(H,2,3,4)/t23-,26-;/m1./s1.
What are the key properties of 1-[[(2S,4R)-2-(2-chloro-4-fluorophenyl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid?
1-[[(2S,4R)-2-(2-chloro-4-fluorophenyl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid has a molecular weight of 527.94 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,4R)-2-(2-chloro-4-fluorophenyl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid is sourced from PubChem (CID 70589282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).