2-(2,4-dichlorophenyl)-1-(furan-2-ylmethylamino)-3-imidazol-1-ylpropan-2-ol;oxalic acid

C19H19Cl2N3O6 — CID 3068305

IUPAC2-(2,4-dichlorophenyl)-1-(furan-2-ylmethylamino)-3-imidazol-1-ylpropan-2-ol;oxalic acid
SMILESO=C(O)C(=O)O.OC(CNCc1ccco1)(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H17Cl2N3O2.C2H2O4/c18-13-3-4-15(16(19)8-13)17(23,11-22-6-5-20-12-22)10-21-9-14-2-1-7-24-14;3-1(4)2(5)6/h1-8,12,21,23H,9-11H2;(H,3,4)(H,5,6)
InChIKeyCRWQRHOCCMSXHP-UHFFFAOYSA-N
MW456.28 g/mol
LogP2.62
Rot. Bonds7

About 2-(2,4-dichlorophenyl)-1-(furan-2-ylmethylamino)-3-imidazol-1-ylpropan-2-ol;oxalic acid

2-(2,4-dichlorophenyl)-1-(furan-2-ylmethylamino)-3-imidazol-1-ylpropan-2-ol;oxalic acid (PubChem CID 3068305) has the molecular formula C19H19Cl2N3O6 and a molecular weight of 456.28 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-1-(furan-2-ylmethylamino)-3-imidazol-1-ylpropan-2-ol;oxalic acid.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-1-(furan-2-ylmethylamino)-3-imidazol-1-ylpropan-2-ol;oxalic acid
PubChem CID3068305
Molecular FormulaC19H19Cl2N3O6
Molecular Weight456.28 g/mol
Exact Mass455.07
IUPAC Name2-(2,4-dichlorophenyl)-1-(furan-2-ylmethylamino)-3-imidazol-1-ylpropan-2-ol;oxalic acid
SMILESO=C(O)C(=O)O.OC(CNCc1ccco1)(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H17Cl2N3O2.C2H2O4/c18-13-3-4-15(16(19)8-13)17(23,11-22-6-5-20-12-22)10-21-9-14-2-1-7-24-14;3-1(4)2(5)6/h1-8,12,21,23H,9-11H2;(H,3,4)(H,5,6)
InChIKeyCRWQRHOCCMSXHP-UHFFFAOYSA-N
XLogP2.62
TPSA137.82 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.28
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)-1-(furan-2-ylmethylamino)-3-imidazol-1-ylpropan-2-ol;oxalic acid?
The IUPAC name of 2-(2,4-dichlorophenyl)-1-(furan-2-ylmethylamino)-3-imidazol-1-ylpropan-2-ol;oxalic acid (CID 3068305) is 2-(2,4-dichlorophenyl)-1-(furan-2-ylmethylamino)-3-imidazol-1-ylpropan-2-ol;oxalic acid.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-1-(furan-2-ylmethylamino)-3-imidazol-1-ylpropan-2-ol;oxalic acid?
The canonical SMILES for 2-(2,4-dichlorophenyl)-1-(furan-2-ylmethylamino)-3-imidazol-1-ylpropan-2-ol;oxalic acid is O=C(O)C(=O)O.OC(CNCc1ccco1)(Cn1ccnc1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-(2,4-dichlorophenyl)-1-(furan-2-ylmethylamino)-3-imidazol-1-ylpropan-2-ol;oxalic acid?
The InChIKey is CRWQRHOCCMSXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N3O2.C2H2O4/c18-13-3-4-15(16(19)8-13)17(23,11-22-6-5-20-12-22)10-21-9-14-2-1-7-24-14;3-1(4)2(5)6/h1-8,12,21,23H,9-11H2;(H,3,4)(H,5,6).
What are the key properties of 2-(2,4-dichlorophenyl)-1-(furan-2-ylmethylamino)-3-imidazol-1-ylpropan-2-ol;oxalic acid?
2-(2,4-dichlorophenyl)-1-(furan-2-ylmethylamino)-3-imidazol-1-ylpropan-2-ol;oxalic acid has a molecular weight of 456.28 g/mol, XLogP of 2.62, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-1-(furan-2-ylmethylamino)-3-imidazol-1-ylpropan-2-ol;oxalic acid is sourced from PubChem (CID 3068305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).