(4E)-4-[(2-bromobenzoyl)hydrazinylidene]-N-(furan-2-ylmethyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide

C22H20BrN3O4 — CID 19156975

IUPAC(4E)-4-[(2-bromobenzoyl)hydrazinylidene]-N-(furan-2-ylmethyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCc2ccco2)oc2c1/C(=N/NC(=O)c1ccccc1Br)CCC2
InChIInChI=1S/C22H20BrN3O4/c1-13-19-17(25-26-21(27)15-7-2-3-8-16(15)23)9-4-10-18(19)30-20(13)22(28)24-12-14-6-5-11-29-14/h2-3,5-8,11H,4,9-10,12H2,1H3,(H,24,28)(H,26,27)/b25-17+
InChIKeyCQXGIOAAYKLJIR-KOEQRZSOSA-N
MW470.32 g/mol
LogP4.34
Rot. Bonds5

About (4E)-4-[(2-bromobenzoyl)hydrazinylidene]-N-(furan-2-ylmethyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide

(4E)-4-[(2-bromobenzoyl)hydrazinylidene]-N-(furan-2-ylmethyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19156975) has the molecular formula C22H20BrN3O4 and a molecular weight of 470.32 g/mol. Its IUPAC name is (4E)-4-[(2-bromobenzoyl)hydrazinylidene]-N-(furan-2-ylmethyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-4-[(2-bromobenzoyl)hydrazinylidene]-N-(furan-2-ylmethyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19156975
Molecular FormulaC22H20BrN3O4
Molecular Weight470.32 g/mol
Exact Mass469.06
IUPAC Name(4E)-4-[(2-bromobenzoyl)hydrazinylidene]-N-(furan-2-ylmethyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCc2ccco2)oc2c1/C(=N/NC(=O)c1ccccc1Br)CCC2
InChIInChI=1S/C22H20BrN3O4/c1-13-19-17(25-26-21(27)15-7-2-3-8-16(15)23)9-4-10-18(19)30-20(13)22(28)24-12-14-6-5-11-29-14/h2-3,5-8,11H,4,9-10,12H2,1H3,(H,24,28)(H,26,27)/b25-17+
InChIKeyCQXGIOAAYKLJIR-KOEQRZSOSA-N
XLogP4.34
TPSA96.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.32
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4E)-N-(furan-2-ylmethyl)-4-[(2-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19163186
(4E)-N-(furan-2-ylmethyl)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159997
(4E)-4-[(2-bromobenzoyl)hydrazinylidene]-N,N,3-trimethyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156958
N-[(E)-[2-[[(2-bromobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-methylfuran-3-carboxamide
CID 19161212
ethyl (4E)-4-[(2-bromobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19157056
(4E)-N-benzyl-4-[(2-bromobenzoyl)hydrazinylidene]-N,3-dimethyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157028
(4E)-4-[(2-bromobenzoyl)hydrazinylidene]-3-methyl-N-(3-morpholin-4-ylpropyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156900
(4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-N-(pyridin-2-ylmethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19158757
propan-2-yl (4E)-4-[(2-bromobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19157058
(4E)-4-[(2-bromobenzoyl)hydrazinylidene]-N-(3,4-dimethylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156945
(4E)-4-[(2-bromobenzoyl)hydrazinylidene]-3-methyl-N-(5-methyl-1,2-oxazol-3-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157042
(4E)-N-(2-bromophenyl)-3-methyl-4-[(2-methylfuran-3-carbonyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161187

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2-bromobenzoyl)hydrazinylidene]-N-(furan-2-ylmethyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-4-[(2-bromobenzoyl)hydrazinylidene]-N-(furan-2-ylmethyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19156975) is (4E)-4-[(2-bromobenzoyl)hydrazinylidene]-N-(furan-2-ylmethyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-4-[(2-bromobenzoyl)hydrazinylidene]-N-(furan-2-ylmethyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-4-[(2-bromobenzoyl)hydrazinylidene]-N-(furan-2-ylmethyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1c(C(=O)NCc2ccco2)oc2c1/C(=N/NC(=O)c1ccccc1Br)CCC2.
What is the InChIKey of (4E)-4-[(2-bromobenzoyl)hydrazinylidene]-N-(furan-2-ylmethyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is CQXGIOAAYKLJIR-KOEQRZSOSA-N. The full InChI is InChI=1S/C22H20BrN3O4/c1-13-19-17(25-26-21(27)15-7-2-3-8-16(15)23)9-4-10-18(19)30-20(13)22(28)24-12-14-6-5-11-29-14/h2-3,5-8,11H,4,9-10,12H2,1H3,(H,24,28)(H,26,27)/b25-17+.
What are the key properties of (4E)-4-[(2-bromobenzoyl)hydrazinylidene]-N-(furan-2-ylmethyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-4-[(2-bromobenzoyl)hydrazinylidene]-N-(furan-2-ylmethyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 470.32 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2-bromobenzoyl)hydrazinylidene]-N-(furan-2-ylmethyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19156975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).