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

C23H28N2O3 — CID 50940761

IUPACN'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2-methyl-2,3-dihydro-1-benzofuran-4-carbohydrazide
SMILESCc1cc(C)cc(C(=O)N(NC(=O)c2cccc3c2CC(C)O3)C(C)(C)C)c1
InChIInChI=1S/C23H28N2O3/c1-14-10-15(2)12-17(11-14)22(27)25(23(4,5)6)24-21(26)18-8-7-9-20-19(18)13-16(3)28-20/h7-12,16H,13H2,1-6H3,(H,24,26)
InChIKeyBUNWEWRCVFOTMK-UHFFFAOYSA-N
MW380.49 g/mol
LogP4.21
Rot. Bonds2

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

N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2-methyl-2,3-dihydro-1-benzofuran-4-carbohydrazide (PubChem CID 50940761) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2-methyl-2,3-dihydro-1-benzofuran-4-carbohydrazide.

Molecular Properties

Compound NameN'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2-methyl-2,3-dihydro-1-benzofuran-4-carbohydrazide
PubChem CID50940761
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC NameN'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2-methyl-2,3-dihydro-1-benzofuran-4-carbohydrazide
SMILESCc1cc(C)cc(C(=O)N(NC(=O)c2cccc3c2CC(C)O3)C(C)(C)C)c1
InChIInChI=1S/C23H28N2O3/c1-14-10-15(2)12-17(11-14)22(27)25(23(4,5)6)24-21(26)18-8-7-9-20-19(18)13-16(3)28-20/h7-12,16H,13H2,1-6H3,(H,24,26)
InChIKeyBUNWEWRCVFOTMK-UHFFFAOYSA-N
XLogP4.21
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 54.21
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-dimethylbenzoyl)-2-methyl-2,3-dihydro-1-benzofuran-4-carbohydrazide?
The IUPAC name of N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2-methyl-2,3-dihydro-1-benzofuran-4-carbohydrazide (CID 50940761) is N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2-methyl-2,3-dihydro-1-benzofuran-4-carbohydrazide.
What is the SMILES notation for N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2-methyl-2,3-dihydro-1-benzofuran-4-carbohydrazide?
The canonical SMILES for N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2-methyl-2,3-dihydro-1-benzofuran-4-carbohydrazide is Cc1cc(C)cc(C(=O)N(NC(=O)c2cccc3c2CC(C)O3)C(C)(C)C)c1.
What is the InChIKey of N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2-methyl-2,3-dihydro-1-benzofuran-4-carbohydrazide?
The InChIKey is BUNWEWRCVFOTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-14-10-15(2)12-17(11-14)22(27)25(23(4,5)6)24-21(26)18-8-7-9-20-19(18)13-16(3)28-20/h7-12,16H,13H2,1-6H3,(H,24,26).
What are the key properties of N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2-methyl-2,3-dihydro-1-benzofuran-4-carbohydrazide?
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2-methyl-2,3-dihydro-1-benzofuran-4-carbohydrazide has a molecular weight of 380.49 g/mol, XLogP of 4.21, 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-dimethylbenzoyl)-2-methyl-2,3-dihydro-1-benzofuran-4-carbohydrazide is sourced from PubChem (CID 50940761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).