[(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino] 2,4-dichlorobenzoate

C23H21Cl2N3O2 — CID 18833306

IUPAC[(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino] 2,4-dichlorobenzoate
SMILESCc1nn(-c2ccccc2)c2c1/C(=N/OC(=O)c1ccc(Cl)cc1Cl)CC(C)(C)C2
InChIInChI=1S/C23H21Cl2N3O2/c1-14-21-19(27-30-22(29)17-10-9-15(24)11-18(17)25)12-23(2,3)13-20(21)28(26-14)16-7-5-4-6-8-16/h4-11H,12-13H2,1-3H3/b27-19+
InChIKeyFXSVKZJNUKXFJO-ZXVVBBHZSA-N
MW442.35 g/mol
LogP6.02
Rot. Bonds3

About [(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino] 2,4-dichlorobenzoate

[(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino] 2,4-dichlorobenzoate (PubChem CID 18833306) has the molecular formula C23H21Cl2N3O2 and a molecular weight of 442.35 g/mol. Its IUPAC name is [(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino] 2,4-dichlorobenzoate
PubChem CID18833306
Molecular FormulaC23H21Cl2N3O2
Molecular Weight442.35 g/mol
Exact Mass441.10
IUPAC Name[(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino] 2,4-dichlorobenzoate
SMILESCc1nn(-c2ccccc2)c2c1/C(=N/OC(=O)c1ccc(Cl)cc1Cl)CC(C)(C)C2
InChIInChI=1S/C23H21Cl2N3O2/c1-14-21-19(27-30-22(29)17-10-9-15(24)11-18(17)25)12-23(2,3)13-20(21)28(26-14)16-7-5-4-6-8-16/h4-11H,12-13H2,1-3H3/b27-19+
InChIKeyFXSVKZJNUKXFJO-ZXVVBBHZSA-N
XLogP6.02
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.35
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino] 2,4-dichlorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino] 2,4-dichlorobenzoate?
The IUPAC name of [(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino] 2,4-dichlorobenzoate (CID 18833306) is [(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino] 2,4-dichlorobenzoate.
What is the SMILES notation for [(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino] 2,4-dichlorobenzoate?
The canonical SMILES for [(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino] 2,4-dichlorobenzoate is Cc1nn(-c2ccccc2)c2c1/C(=N/OC(=O)c1ccc(Cl)cc1Cl)CC(C)(C)C2.
What is the InChIKey of [(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino] 2,4-dichlorobenzoate?
The InChIKey is FXSVKZJNUKXFJO-ZXVVBBHZSA-N. The full InChI is InChI=1S/C23H21Cl2N3O2/c1-14-21-19(27-30-22(29)17-10-9-15(24)11-18(17)25)12-23(2,3)13-20(21)28(26-14)16-7-5-4-6-8-16/h4-11H,12-13H2,1-3H3/b27-19+.
What are the key properties of [(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino] 2,4-dichlorobenzoate?
[(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino] 2,4-dichlorobenzoate has a molecular weight of 442.35 g/mol, XLogP of 6.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino] 2,4-dichlorobenzoate is sourced from PubChem (CID 18833306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).