1-(2,4-dichlorophenyl)-3-imidazol-1-yl-2-(4-iodophenyl)propan-2-ol;nitric acid

C18H16Cl2IN3O4 — CID 70549876

IUPAC1-(2,4-dichlorophenyl)-3-imidazol-1-yl-2-(4-iodophenyl)propan-2-ol;nitric acid
SMILESO=[N+]([O-])O.OC(Cc1ccc(Cl)cc1Cl)(Cn1ccnc1)c1ccc(I)cc1
InChIInChI=1S/C18H15Cl2IN2O.HNO3/c19-15-4-1-13(17(20)9-15)10-18(24,11-23-8-7-22-12-23)14-2-5-16(21)6-3-14;2-1(3)4/h1-9,12,24H,10-11H2;(H,2,3,4)
InChIKeyFISUUXXASZGSPN-UHFFFAOYSA-N
MW536.15 g/mol
LogP4.58
Rot. Bonds5

About 1-(2,4-dichlorophenyl)-3-imidazol-1-yl-2-(4-iodophenyl)propan-2-ol;nitric acid

1-(2,4-dichlorophenyl)-3-imidazol-1-yl-2-(4-iodophenyl)propan-2-ol;nitric acid (PubChem CID 70549876) has the molecular formula C18H16Cl2IN3O4 and a molecular weight of 536.15 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-imidazol-1-yl-2-(4-iodophenyl)propan-2-ol;nitric acid.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-3-imidazol-1-yl-2-(4-iodophenyl)propan-2-ol;nitric acid
PubChem CID70549876
Molecular FormulaC18H16Cl2IN3O4
Molecular Weight536.15 g/mol
Exact Mass534.96
IUPAC Name1-(2,4-dichlorophenyl)-3-imidazol-1-yl-2-(4-iodophenyl)propan-2-ol;nitric acid
SMILESO=[N+]([O-])O.OC(Cc1ccc(Cl)cc1Cl)(Cn1ccnc1)c1ccc(I)cc1
InChIInChI=1S/C18H15Cl2IN2O.HNO3/c19-15-4-1-13(17(20)9-15)10-18(24,11-23-8-7-22-12-23)14-2-5-16(21)6-3-14;2-1(3)4/h1-9,12,24H,10-11H2;(H,2,3,4)
InChIKeyFISUUXXASZGSPN-UHFFFAOYSA-N
XLogP4.58
TPSA101.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.15
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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-(2,4-dichlorophenyl)-2-(4-fluorophenyl)-3-imidazol-1-ylpropan-2-ol
CID 20519440
2-(2-bromo-4-chlorophenyl)-1-(2-chlorophenyl)-3-imidazol-1-ylpropan-2-ol;nitric acid
CID 70550084
1-(4-chlorophenyl)-3-imidazol-1-yl-2-(4-methoxyphenyl)propan-2-ol;nitric acid
CID 70550149
tris(1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole);bis(nitric acid)
CID 173294934
1-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-2-imidazol-1-ylethanol
CID 20519458
1-[2-[(4-chlorophenyl)methylsulfanyl]-3-[(2,4-dichlorophenyl)methoxy]propyl]imidazole;nitric acid
CID 70638499
1-[2-(2,4-dichlorophenyl)-2-fluoro-2-nitroethyl]imidazole;ethane
CID 142515228
2-(2-chlorophenyl)-2-(4-chlorophenyl)-3-imidazol-1-ylpropanenitrile;nitric acid
CID 173443390
2-(2,4-dichlorophenyl)-1-imidazol-1-yl-4-methylpentan-2-ol
CID 13058890
2-(2,4-dichlorophenyl)-1-imidazol-1-ylpent-4-en-2-ol;hydrochloride
CID 70569120
1-(2,4-dichlorophenyl)-2-imidazol-1-yl-1-phenylethanol
CID 13269114
2-(4-chlorophenyl)-1-imidazol-1-yl-4-phenylbutan-2-ol
CID 14076108

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-3-imidazol-1-yl-2-(4-iodophenyl)propan-2-ol;nitric acid?
The IUPAC name of 1-(2,4-dichlorophenyl)-3-imidazol-1-yl-2-(4-iodophenyl)propan-2-ol;nitric acid (CID 70549876) is 1-(2,4-dichlorophenyl)-3-imidazol-1-yl-2-(4-iodophenyl)propan-2-ol;nitric acid.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-3-imidazol-1-yl-2-(4-iodophenyl)propan-2-ol;nitric acid?
The canonical SMILES for 1-(2,4-dichlorophenyl)-3-imidazol-1-yl-2-(4-iodophenyl)propan-2-ol;nitric acid is O=[N+]([O-])O.OC(Cc1ccc(Cl)cc1Cl)(Cn1ccnc1)c1ccc(I)cc1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-3-imidazol-1-yl-2-(4-iodophenyl)propan-2-ol;nitric acid?
The InChIKey is FISUUXXASZGSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2IN2O.HNO3/c19-15-4-1-13(17(20)9-15)10-18(24,11-23-8-7-22-12-23)14-2-5-16(21)6-3-14;2-1(3)4/h1-9,12,24H,10-11H2;(H,2,3,4).
What are the key properties of 1-(2,4-dichlorophenyl)-3-imidazol-1-yl-2-(4-iodophenyl)propan-2-ol;nitric acid?
1-(2,4-dichlorophenyl)-3-imidazol-1-yl-2-(4-iodophenyl)propan-2-ol;nitric acid has a molecular weight of 536.15 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-3-imidazol-1-yl-2-(4-iodophenyl)propan-2-ol;nitric acid is sourced from PubChem (CID 70549876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).