4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-nitroaniline

C20H18Cl2N4O5 — CID 54010959

IUPAC4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-nitroaniline
SMILESNc1ccc(OC[C@@H]2CO[C@@](Cn3ccnc3)(c3ccc(Cl)cc3Cl)O2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H18Cl2N4O5/c21-13-1-3-16(17(22)7-13)20(11-25-6-5-24-12-25)30-10-15(31-20)9-29-14-2-4-18(23)19(8-14)26(27)28/h1-8,12,15H,9-11,23H2/t15-,20-/m1/s1
InChIKeyKSHRODRQDCCOKX-FOIQADDNSA-N
MW465.29 g/mol
LogP4.03
Rot. Bonds7

About 4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-nitroaniline

4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-nitroaniline (PubChem CID 54010959) has the molecular formula C20H18Cl2N4O5 and a molecular weight of 465.29 g/mol. Its IUPAC name is 4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-nitroaniline.

Molecular Properties

Compound Name4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-nitroaniline
PubChem CID54010959
Molecular FormulaC20H18Cl2N4O5
Molecular Weight465.29 g/mol
Exact Mass464.07
IUPAC Name4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-nitroaniline
SMILESNc1ccc(OC[C@@H]2CO[C@@](Cn3ccnc3)(c3ccc(Cl)cc3Cl)O2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H18Cl2N4O5/c21-13-1-3-16(17(22)7-13)20(11-25-6-5-24-12-25)30-10-15(31-20)9-29-14-2-4-18(23)19(8-14)26(27)28/h1-8,12,15H,9-11,23H2/t15-,20-/m1/s1
InChIKeyKSHRODRQDCCOKX-FOIQADDNSA-N
XLogP4.03
TPSA114.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.29
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-[(3,5-dichlorophenoxy)methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 70590204
1-[[2-(2,4-dichlorophenyl)-4-[(3,5-dimethylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid;hydrate
CID 70588713
1-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-[(4-nitrophenyl)methyl]piperazine
CID 13388842
1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]imidazole;dihydrochloride
CID 70575721
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
1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-(ethoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid
CID 70588683
1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]pyrazole
CID 54282452
bis(1-amino-3-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]urea);hydrate
CID 88771118
4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine-1-carboxamide
CID 12854726
1-[[2-(2,4-dichlorophenyl)-4-[[4-(1H-pyrazol-5-yl)phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 12833827
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
2-[4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]pyrimidine
CID 54086158

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-nitroaniline?
The IUPAC name of 4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-nitroaniline (CID 54010959) is 4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-nitroaniline.
What is the SMILES notation for 4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-nitroaniline?
The canonical SMILES for 4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-nitroaniline is Nc1ccc(OC[C@@H]2CO[C@@](Cn3ccnc3)(c3ccc(Cl)cc3Cl)O2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-nitroaniline?
The InChIKey is KSHRODRQDCCOKX-FOIQADDNSA-N. The full InChI is InChI=1S/C20H18Cl2N4O5/c21-13-1-3-16(17(22)7-13)20(11-25-6-5-24-12-25)30-10-15(31-20)9-29-14-2-4-18(23)19(8-14)26(27)28/h1-8,12,15H,9-11,23H2/t15-,20-/m1/s1.
What are the key properties of 4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-nitroaniline?
4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-nitroaniline has a molecular weight of 465.29 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-2-nitroaniline is sourced from PubChem (CID 54010959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).