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

C20H20Cl2N2O3 — CID 134102618

IUPACN'-tert-butyl-N'-(3,5-dichlorobenzoyl)-2,3-dihydro-1-benzofuran-4-carbohydrazide
SMILESCC(C)(C)N(NC(=O)c1cccc2c1CCO2)C(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H20Cl2N2O3/c1-20(2,3)24(19(26)12-9-13(21)11-14(22)10-12)23-18(25)16-5-4-6-17-15(16)7-8-27-17/h4-6,9-11H,7-8H2,1-3H3,(H,23,25)
InChIKeyUXGCGDNUVBYGBO-UHFFFAOYSA-N
MW407.30 g/mol
LogP4.51
Rot. Bonds2

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

N'-tert-butyl-N'-(3,5-dichlorobenzoyl)-2,3-dihydro-1-benzofuran-4-carbohydrazide (PubChem CID 134102618) has the molecular formula C20H20Cl2N2O3 and a molecular weight of 407.30 g/mol. Its IUPAC name is N'-tert-butyl-N'-(3,5-dichlorobenzoyl)-2,3-dihydro-1-benzofuran-4-carbohydrazide.

Molecular Properties

Compound NameN'-tert-butyl-N'-(3,5-dichlorobenzoyl)-2,3-dihydro-1-benzofuran-4-carbohydrazide
PubChem CID134102618
Molecular FormulaC20H20Cl2N2O3
Molecular Weight407.30 g/mol
Exact Mass406.09
IUPAC NameN'-tert-butyl-N'-(3,5-dichlorobenzoyl)-2,3-dihydro-1-benzofuran-4-carbohydrazide
SMILESCC(C)(C)N(NC(=O)c1cccc2c1CCO2)C(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H20Cl2N2O3/c1-20(2,3)24(19(26)12-9-13(21)11-14(22)10-12)23-18(25)16-5-4-6-17-15(16)7-8-27-17/h4-6,9-11H,7-8H2,1-3H3,(H,23,25)
InChIKeyUXGCGDNUVBYGBO-UHFFFAOYSA-N
XLogP4.51
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.30
LogP ≤ 54.51
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)-2,3-dihydro-1-benzofuran-4-carbohydrazide?
The IUPAC name of N'-tert-butyl-N'-(3,5-dichlorobenzoyl)-2,3-dihydro-1-benzofuran-4-carbohydrazide (CID 134102618) is N'-tert-butyl-N'-(3,5-dichlorobenzoyl)-2,3-dihydro-1-benzofuran-4-carbohydrazide.
What is the SMILES notation for N'-tert-butyl-N'-(3,5-dichlorobenzoyl)-2,3-dihydro-1-benzofuran-4-carbohydrazide?
The canonical SMILES for N'-tert-butyl-N'-(3,5-dichlorobenzoyl)-2,3-dihydro-1-benzofuran-4-carbohydrazide is CC(C)(C)N(NC(=O)c1cccc2c1CCO2)C(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of N'-tert-butyl-N'-(3,5-dichlorobenzoyl)-2,3-dihydro-1-benzofuran-4-carbohydrazide?
The InChIKey is UXGCGDNUVBYGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2O3/c1-20(2,3)24(19(26)12-9-13(21)11-14(22)10-12)23-18(25)16-5-4-6-17-15(16)7-8-27-17/h4-6,9-11H,7-8H2,1-3H3,(H,23,25).
What are the key properties of N'-tert-butyl-N'-(3,5-dichlorobenzoyl)-2,3-dihydro-1-benzofuran-4-carbohydrazide?
N'-tert-butyl-N'-(3,5-dichlorobenzoyl)-2,3-dihydro-1-benzofuran-4-carbohydrazide has a molecular weight of 407.30 g/mol, XLogP of 4.51, 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)-2,3-dihydro-1-benzofuran-4-carbohydrazide is sourced from PubChem (CID 134102618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).