N'-tert-butyl-N'-(3,5-dichlorobenzoyl)-2,2,4-trimethyl-3H-1-benzofuran-5-carbohydrazide

C23H26Cl2N2O3 — CID 42597330

IUPACN'-tert-butyl-N'-(3,5-dichlorobenzoyl)-2,2,4-trimethyl-3H-1-benzofuran-5-carbohydrazide
SMILESCc1c(C(=O)NN(C(=O)c2cc(Cl)cc(Cl)c2)C(C)(C)C)ccc2c1CC(C)(C)O2
InChIInChI=1S/C23H26Cl2N2O3/c1-13-17(7-8-19-18(13)12-23(5,6)30-19)20(28)26-27(22(2,3)4)21(29)14-9-15(24)11-16(25)10-14/h7-11H,12H2,1-6H3,(H,26,28)
InChIKeyDXZHWKWOLWPQMV-UHFFFAOYSA-N
MW449.38 g/mol
LogP5.60
Rot. Bonds2

About N'-tert-butyl-N'-(3,5-dichlorobenzoyl)-2,2,4-trimethyl-3H-1-benzofuran-5-carbohydrazide

N'-tert-butyl-N'-(3,5-dichlorobenzoyl)-2,2,4-trimethyl-3H-1-benzofuran-5-carbohydrazide (PubChem CID 42597330) has the molecular formula C23H26Cl2N2O3 and a molecular weight of 449.38 g/mol. Its IUPAC name is N'-tert-butyl-N'-(3,5-dichlorobenzoyl)-2,2,4-trimethyl-3H-1-benzofuran-5-carbohydrazide.

Molecular Properties

Compound NameN'-tert-butyl-N'-(3,5-dichlorobenzoyl)-2,2,4-trimethyl-3H-1-benzofuran-5-carbohydrazide
PubChem CID42597330
Molecular FormulaC23H26Cl2N2O3
Molecular Weight449.38 g/mol
Exact Mass448.13
IUPAC NameN'-tert-butyl-N'-(3,5-dichlorobenzoyl)-2,2,4-trimethyl-3H-1-benzofuran-5-carbohydrazide
SMILESCc1c(C(=O)NN(C(=O)c2cc(Cl)cc(Cl)c2)C(C)(C)C)ccc2c1CC(C)(C)O2
InChIInChI=1S/C23H26Cl2N2O3/c1-13-17(7-8-19-18(13)12-23(5,6)30-19)20(28)26-27(22(2,3)4)21(29)14-9-15(24)11-16(25)10-14/h7-11H,12H2,1-6H3,(H,26,28)
InChIKeyDXZHWKWOLWPQMV-UHFFFAOYSA-N
XLogP5.60
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.38
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-tert-butyl-N'-(3,5-dichlorobenzoyl)-2,2,4-trimethyl-3H-1-benzofuran-5-carbohydrazide?
The IUPAC name of N'-tert-butyl-N'-(3,5-dichlorobenzoyl)-2,2,4-trimethyl-3H-1-benzofuran-5-carbohydrazide (CID 42597330) is N'-tert-butyl-N'-(3,5-dichlorobenzoyl)-2,2,4-trimethyl-3H-1-benzofuran-5-carbohydrazide.
What is the SMILES notation for N'-tert-butyl-N'-(3,5-dichlorobenzoyl)-2,2,4-trimethyl-3H-1-benzofuran-5-carbohydrazide?
The canonical SMILES for N'-tert-butyl-N'-(3,5-dichlorobenzoyl)-2,2,4-trimethyl-3H-1-benzofuran-5-carbohydrazide is Cc1c(C(=O)NN(C(=O)c2cc(Cl)cc(Cl)c2)C(C)(C)C)ccc2c1CC(C)(C)O2.
What is the InChIKey of N'-tert-butyl-N'-(3,5-dichlorobenzoyl)-2,2,4-trimethyl-3H-1-benzofuran-5-carbohydrazide?
The InChIKey is DXZHWKWOLWPQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N2O3/c1-13-17(7-8-19-18(13)12-23(5,6)30-19)20(28)26-27(22(2,3)4)21(29)14-9-15(24)11-16(25)10-14/h7-11H,12H2,1-6H3,(H,26,28).
What are the key properties of N'-tert-butyl-N'-(3,5-dichlorobenzoyl)-2,2,4-trimethyl-3H-1-benzofuran-5-carbohydrazide?
N'-tert-butyl-N'-(3,5-dichlorobenzoyl)-2,2,4-trimethyl-3H-1-benzofuran-5-carbohydrazide has a molecular weight of 449.38 g/mol, XLogP of 5.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-tert-butyl-N'-(3,5-dichlorobenzoyl)-2,2,4-trimethyl-3H-1-benzofuran-5-carbohydrazide is sourced from PubChem (CID 42597330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).