[4-tert-butyl-2-(4-chlorobenzenecarboximidoyl)phenyl] benzoate

C24H22ClNO2 — CID 146420895

IUPAC[4-tert-butyl-2-(4-chlorobenzenecarboximidoyl)phenyl] benzoate
SMILES[H]/N=C(\c1ccc(Cl)cc1)c1cc(C(C)(C)C)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C24H22ClNO2/c1-24(2,3)18-11-14-21(28-23(27)17-7-5-4-6-8-17)20(15-18)22(26)16-9-12-19(25)13-10-16/h4-15,26H,1-3H3/b26-22+
InChIKeyBFSNYAJNRZHONF-XTCLZLMSSA-N
MW391.90 g/mol
LogP6.27
Rot. Bonds4

About [4-tert-butyl-2-(4-chlorobenzenecarboximidoyl)phenyl] benzoate

[4-tert-butyl-2-(4-chlorobenzenecarboximidoyl)phenyl] benzoate (PubChem CID 146420895) has the molecular formula C24H22ClNO2 and a molecular weight of 391.90 g/mol. Its IUPAC name is [4-tert-butyl-2-(4-chlorobenzenecarboximidoyl)phenyl] benzoate.

Molecular Properties

Compound Name[4-tert-butyl-2-(4-chlorobenzenecarboximidoyl)phenyl] benzoate
PubChem CID146420895
Molecular FormulaC24H22ClNO2
Molecular Weight391.90 g/mol
Exact Mass391.13
IUPAC Name[4-tert-butyl-2-(4-chlorobenzenecarboximidoyl)phenyl] benzoate
SMILES[H]/N=C(\c1ccc(Cl)cc1)c1cc(C(C)(C)C)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C24H22ClNO2/c1-24(2,3)18-11-14-21(28-23(27)17-7-5-4-6-8-17)20(15-18)22(26)16-9-12-19(25)13-10-16/h4-15,26H,1-3H3/b26-22+
InChIKeyBFSNYAJNRZHONF-XTCLZLMSSA-N
XLogP6.27
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.90
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

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benzamide;(4-tert-butyl-2-phenylphenyl) benzoate
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Frequently Asked Questions

What is the IUPAC name of [4-tert-butyl-2-(4-chlorobenzenecarboximidoyl)phenyl] benzoate?
The IUPAC name of [4-tert-butyl-2-(4-chlorobenzenecarboximidoyl)phenyl] benzoate (CID 146420895) is [4-tert-butyl-2-(4-chlorobenzenecarboximidoyl)phenyl] benzoate.
What is the SMILES notation for [4-tert-butyl-2-(4-chlorobenzenecarboximidoyl)phenyl] benzoate?
The canonical SMILES for [4-tert-butyl-2-(4-chlorobenzenecarboximidoyl)phenyl] benzoate is [H]/N=C(\c1ccc(Cl)cc1)c1cc(C(C)(C)C)ccc1OC(=O)c1ccccc1.
What is the InChIKey of [4-tert-butyl-2-(4-chlorobenzenecarboximidoyl)phenyl] benzoate?
The InChIKey is BFSNYAJNRZHONF-XTCLZLMSSA-N. The full InChI is InChI=1S/C24H22ClNO2/c1-24(2,3)18-11-14-21(28-23(27)17-7-5-4-6-8-17)20(15-18)22(26)16-9-12-19(25)13-10-16/h4-15,26H,1-3H3/b26-22+.
What are the key properties of [4-tert-butyl-2-(4-chlorobenzenecarboximidoyl)phenyl] benzoate?
[4-tert-butyl-2-(4-chlorobenzenecarboximidoyl)phenyl] benzoate has a molecular weight of 391.90 g/mol, XLogP of 6.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-tert-butyl-2-(4-chlorobenzenecarboximidoyl)phenyl] benzoate is sourced from PubChem (CID 146420895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).