5-bromo-N'-[2-(2,5-dimethylphenoxy)acetyl]-3-methyl-1-benzofuran-2-carbohydrazide

C20H19BrN2O4 — CID 5218270

IUPAC5-bromo-N'-[2-(2,5-dimethylphenoxy)acetyl]-3-methyl-1-benzofuran-2-carbohydrazide
SMILESCc1ccc(C)c(OCC(=O)NNC(=O)c2oc3ccc(Br)cc3c2C)c1
InChIInChI=1S/C20H19BrN2O4/c1-11-4-5-12(2)17(8-11)26-10-18(24)22-23-20(25)19-13(3)15-9-14(21)6-7-16(15)27-19/h4-9H,10H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyJLKWZCBFMJBLKR-UHFFFAOYSA-N
MW431.29 g/mol
LogP3.96
Rot. Bonds4

About 5-bromo-N'-[2-(2,5-dimethylphenoxy)acetyl]-3-methyl-1-benzofuran-2-carbohydrazide

5-bromo-N'-[2-(2,5-dimethylphenoxy)acetyl]-3-methyl-1-benzofuran-2-carbohydrazide (PubChem CID 5218270) has the molecular formula C20H19BrN2O4 and a molecular weight of 431.29 g/mol. Its IUPAC name is 5-bromo-N'-[2-(2,5-dimethylphenoxy)acetyl]-3-methyl-1-benzofuran-2-carbohydrazide.

Molecular Properties

Compound Name5-bromo-N'-[2-(2,5-dimethylphenoxy)acetyl]-3-methyl-1-benzofuran-2-carbohydrazide
PubChem CID5218270
Molecular FormulaC20H19BrN2O4
Molecular Weight431.29 g/mol
Exact Mass430.05
IUPAC Name5-bromo-N'-[2-(2,5-dimethylphenoxy)acetyl]-3-methyl-1-benzofuran-2-carbohydrazide
SMILESCc1ccc(C)c(OCC(=O)NNC(=O)c2oc3ccc(Br)cc3c2C)c1
InChIInChI=1S/C20H19BrN2O4/c1-11-4-5-12(2)17(8-11)26-10-18(24)22-23-20(25)19-13(3)15-9-14(21)6-7-16(15)27-19/h4-9H,10H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyJLKWZCBFMJBLKR-UHFFFAOYSA-N
XLogP3.96
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.29
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-3-methyl-N'-[2-(4-methylphenoxy)acetyl]-1-benzofuran-2-carbohydrazide
CID 8873473
(5-bromo-3-methyl-1-benzofuran-2-yl)-(2,5-dimethylphenyl)methanone
CID 28880635
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 3958589
N'-(2-chloroacetyl)-2-(2,5-dimethylphenoxy)acetohydrazide
CID 166414788
N'-[2-(2,5-dimethylphenoxy)acetyl]-2-methoxyacetohydrazide
CID 47102429
N'-[2-(2,5-dimethylphenoxy)acetyl]-3-methylbenzohydrazide
CID 965967
5-bromo-N-[2-(3,4-dimethylanilino)-2-oxoethyl]-3-methyl-1-benzofuran-2-carboxamide
CID 155942919
N'-[2-(4-bromo-2-chlorophenoxy)acetyl]-2,4-dimethylbenzohydrazide
CID 9276630
5-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methyl-1-benzofuran-2-carboxamide
CID 107847340
4-tert-butyl-N'-[2-(2,5-dimethylphenoxy)acetyl]benzohydrazide
CID 3310075
5-bromo-N-(4-ethoxyphenyl)-3-methyl-1-benzofuran-2-carboxamide
CID 3601277
N-(3-bromophenyl)-2-(2,5-dimethylphenoxy)acetamide
CID 17252160

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N'-[2-(2,5-dimethylphenoxy)acetyl]-3-methyl-1-benzofuran-2-carbohydrazide?
The IUPAC name of 5-bromo-N'-[2-(2,5-dimethylphenoxy)acetyl]-3-methyl-1-benzofuran-2-carbohydrazide (CID 5218270) is 5-bromo-N'-[2-(2,5-dimethylphenoxy)acetyl]-3-methyl-1-benzofuran-2-carbohydrazide.
What is the SMILES notation for 5-bromo-N'-[2-(2,5-dimethylphenoxy)acetyl]-3-methyl-1-benzofuran-2-carbohydrazide?
The canonical SMILES for 5-bromo-N'-[2-(2,5-dimethylphenoxy)acetyl]-3-methyl-1-benzofuran-2-carbohydrazide is Cc1ccc(C)c(OCC(=O)NNC(=O)c2oc3ccc(Br)cc3c2C)c1.
What is the InChIKey of 5-bromo-N'-[2-(2,5-dimethylphenoxy)acetyl]-3-methyl-1-benzofuran-2-carbohydrazide?
The InChIKey is JLKWZCBFMJBLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O4/c1-11-4-5-12(2)17(8-11)26-10-18(24)22-23-20(25)19-13(3)15-9-14(21)6-7-16(15)27-19/h4-9H,10H2,1-3H3,(H,22,24)(H,23,25).
What are the key properties of 5-bromo-N'-[2-(2,5-dimethylphenoxy)acetyl]-3-methyl-1-benzofuran-2-carbohydrazide?
5-bromo-N'-[2-(2,5-dimethylphenoxy)acetyl]-3-methyl-1-benzofuran-2-carbohydrazide has a molecular weight of 431.29 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N'-[2-(2,5-dimethylphenoxy)acetyl]-3-methyl-1-benzofuran-2-carbohydrazide is sourced from PubChem (CID 5218270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).