1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;pyrazine-2-carboxamide;pyridine-4-carbohydrazide

C29H27Cl3N8O3 — CID 15954511

IUPAC1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;pyrazine-2-carboxamide;pyridine-4-carbohydrazide
SMILESClc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1.NC(=O)c1cnccn1.NNC(=O)c1ccncc1
InChIInChI=1S/C18H15Cl3N2O.C6H7N3O.C5H5N3O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21;7-9-6(10)5-1-3-8-4-2-5;6-5(9)4-3-7-1-2-8-4/h1-9,12,18H,10-11H2;1-4H,7H2,(H,9,10);1-3H,(H2,6,9)
InChIKeyUFAASJVEMQAMSF-UHFFFAOYSA-N
MW641.95 g/mol
LogP5.06
Rot. Bonds8

About 1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;pyrazine-2-carboxamide;pyridine-4-carbohydrazide

1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;pyrazine-2-carboxamide;pyridine-4-carbohydrazide (PubChem CID 15954511) has the molecular formula C29H27Cl3N8O3 and a molecular weight of 641.95 g/mol. Its IUPAC name is 1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;pyrazine-2-carboxamide;pyridine-4-carbohydrazide.

Molecular Properties

Compound Name1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;pyrazine-2-carboxamide;pyridine-4-carbohydrazide
PubChem CID15954511
Molecular FormulaC29H27Cl3N8O3
Molecular Weight641.95 g/mol
Exact Mass640.13
IUPAC Name1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;pyrazine-2-carboxamide;pyridine-4-carbohydrazide
SMILESClc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1.NC(=O)c1cnccn1.NNC(=O)c1ccncc1
InChIInChI=1S/C18H15Cl3N2O.C6H7N3O.C5H5N3O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21;7-9-6(10)5-1-3-8-4-2-5;6-5(9)4-3-7-1-2-8-4/h1-9,12,18H,10-11H2;1-4H,7H2,(H,9,10);1-3H,(H2,6,9)
InChIKeyUFAASJVEMQAMSF-UHFFFAOYSA-N
XLogP5.06
TPSA163.93 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.95
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;pyrazine-2-carboxamide;pyridine-4-carbohydrazide?
The IUPAC name of 1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;pyrazine-2-carboxamide;pyridine-4-carbohydrazide (CID 15954511) is 1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;pyrazine-2-carboxamide;pyridine-4-carbohydrazide.
What is the SMILES notation for 1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;pyrazine-2-carboxamide;pyridine-4-carbohydrazide?
The canonical SMILES for 1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;pyrazine-2-carboxamide;pyridine-4-carbohydrazide is Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1.NC(=O)c1cnccn1.NNC(=O)c1ccncc1.
What is the InChIKey of 1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;pyrazine-2-carboxamide;pyridine-4-carbohydrazide?
The InChIKey is UFAASJVEMQAMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl3N2O.C6H7N3O.C5H5N3O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21;7-9-6(10)5-1-3-8-4-2-5;6-5(9)4-3-7-1-2-8-4/h1-9,12,18H,10-11H2;1-4H,7H2,(H,9,10);1-3H,(H2,6,9).
What are the key properties of 1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;pyrazine-2-carboxamide;pyridine-4-carbohydrazide?
1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;pyrazine-2-carboxamide;pyridine-4-carbohydrazide has a molecular weight of 641.95 g/mol, XLogP of 5.06, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;pyrazine-2-carboxamide;pyridine-4-carbohydrazide is sourced from PubChem (CID 15954511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).