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

C23H22ClN3O2 — CID 18833296

IUPAC[(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino] 3-chlorobenzoate
SMILESCc1nn(-c2ccccc2)c2c1/C(=N/OC(=O)c1cccc(Cl)c1)CC(C)(C)C2
InChIInChI=1S/C23H22ClN3O2/c1-15-21-19(26-29-22(28)16-8-7-9-17(24)12-16)13-23(2,3)14-20(21)27(25-15)18-10-5-4-6-11-18/h4-12H,13-14H2,1-3H3/b26-19+
InChIKeyNOXOKVVRPQATMG-LGUFXXKBSA-N
MW407.90 g/mol
LogP5.37
Rot. Bonds3

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

[(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino] 3-chlorobenzoate (PubChem CID 18833296) has the molecular formula C23H22ClN3O2 and a molecular weight of 407.90 g/mol. Its IUPAC name is [(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino] 3-chlorobenzoate.

Molecular Properties

Compound Name[(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino] 3-chlorobenzoate
PubChem CID18833296
Molecular FormulaC23H22ClN3O2
Molecular Weight407.90 g/mol
Exact Mass407.14
IUPAC Name[(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino] 3-chlorobenzoate
SMILESCc1nn(-c2ccccc2)c2c1/C(=N/OC(=O)c1cccc(Cl)c1)CC(C)(C)C2
InChIInChI=1S/C23H22ClN3O2/c1-15-21-19(26-29-22(28)16-8-7-9-17(24)12-16)13-23(2,3)14-20(21)27(25-15)18-10-5-4-6-11-18/h4-12H,13-14H2,1-3H3/b26-19+
InChIKeyNOXOKVVRPQATMG-LGUFXXKBSA-N
XLogP5.37
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.90
LogP ≤ 55.37
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'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino] 3-chlorobenzoate?
The IUPAC name of [(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino] 3-chlorobenzoate (CID 18833296) is [(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino] 3-chlorobenzoate.
What is the SMILES notation for [(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino] 3-chlorobenzoate?
The canonical SMILES for [(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino] 3-chlorobenzoate is Cc1nn(-c2ccccc2)c2c1/C(=N/OC(=O)c1cccc(Cl)c1)CC(C)(C)C2.
What is the InChIKey of [(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino] 3-chlorobenzoate?
The InChIKey is NOXOKVVRPQATMG-LGUFXXKBSA-N. The full InChI is InChI=1S/C23H22ClN3O2/c1-15-21-19(26-29-22(28)16-8-7-9-17(24)12-16)13-23(2,3)14-20(21)27(25-15)18-10-5-4-6-11-18/h4-12H,13-14H2,1-3H3/b26-19+.
What are the key properties of [(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino] 3-chlorobenzoate?
[(E)-(3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-ylidene)amino] 3-chlorobenzoate has a molecular weight of 407.90 g/mol, XLogP of 5.37, 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] 3-chlorobenzoate is sourced from PubChem (CID 18833296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).