[(Z)-(2,2,5-trimethyl-1-phenylhexa-3,4-dienylidene)amino] benzoate

C22H23NO2 — CID 10882182

IUPAC[(Z)-(2,2,5-trimethyl-1-phenylhexa-3,4-dienylidene)amino] benzoate
SMILESCC(C)=C=CC(C)(C)/C(=N/OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C22H23NO2/c1-17(2)15-16-22(3,4)20(18-11-7-5-8-12-18)23-25-21(24)19-13-9-6-10-14-19/h5-14,16H,1-4H3/b23-20+
InChIKeyLCPDAROVUPTVTR-BSYVCWPDSA-N
MW333.43 g/mol
LogP5.40
Rot. Bonds5

About [(Z)-(2,2,5-trimethyl-1-phenylhexa-3,4-dienylidene)amino] benzoate

[(Z)-(2,2,5-trimethyl-1-phenylhexa-3,4-dienylidene)amino] benzoate (PubChem CID 10882182) has the molecular formula C22H23NO2 and a molecular weight of 333.43 g/mol. Its IUPAC name is [(Z)-(2,2,5-trimethyl-1-phenylhexa-3,4-dienylidene)amino] benzoate.

Molecular Properties

Compound Name[(Z)-(2,2,5-trimethyl-1-phenylhexa-3,4-dienylidene)amino] benzoate
PubChem CID10882182
Molecular FormulaC22H23NO2
Molecular Weight333.43 g/mol
Exact Mass333.17
IUPAC Name[(Z)-(2,2,5-trimethyl-1-phenylhexa-3,4-dienylidene)amino] benzoate
SMILESCC(C)=C=CC(C)(C)/C(=N/OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C22H23NO2/c1-17(2)15-16-22(3,4)20(18-11-7-5-8-12-18)23-25-21(24)19-13-9-6-10-14-19/h5-14,16H,1-4H3/b23-20+
InChIKeyLCPDAROVUPTVTR-BSYVCWPDSA-N
XLogP5.40
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.43
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [(Z)-(2,2,5-trimethyl-1-phenylhexa-3,4-dienylidene)amino] benzoate 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 [(Z)-(2,2,5-trimethyl-1-phenylhexa-3,4-dienylidene)amino] benzoate?
The IUPAC name of [(Z)-(2,2,5-trimethyl-1-phenylhexa-3,4-dienylidene)amino] benzoate (CID 10882182) is [(Z)-(2,2,5-trimethyl-1-phenylhexa-3,4-dienylidene)amino] benzoate.
What is the SMILES notation for [(Z)-(2,2,5-trimethyl-1-phenylhexa-3,4-dienylidene)amino] benzoate?
The canonical SMILES for [(Z)-(2,2,5-trimethyl-1-phenylhexa-3,4-dienylidene)amino] benzoate is CC(C)=C=CC(C)(C)/C(=N/OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(Z)-(2,2,5-trimethyl-1-phenylhexa-3,4-dienylidene)amino] benzoate?
The InChIKey is LCPDAROVUPTVTR-BSYVCWPDSA-N. The full InChI is InChI=1S/C22H23NO2/c1-17(2)15-16-22(3,4)20(18-11-7-5-8-12-18)23-25-21(24)19-13-9-6-10-14-19/h5-14,16H,1-4H3/b23-20+.
What are the key properties of [(Z)-(2,2,5-trimethyl-1-phenylhexa-3,4-dienylidene)amino] benzoate?
[(Z)-(2,2,5-trimethyl-1-phenylhexa-3,4-dienylidene)amino] benzoate has a molecular weight of 333.43 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(2,2,5-trimethyl-1-phenylhexa-3,4-dienylidene)amino] benzoate is sourced from PubChem (CID 10882182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).