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

C25H24BrN3O5 — CID 19155960

IUPAC(4E)-4-[(4-bromobenzoyl)hydrazinylidene]-N-(2,4-dimethoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCOc1ccc(NC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2ccc(Br)cc2)CCC3)c(OC)c1
InChIInChI=1S/C25H24BrN3O5/c1-14-22-19(28-29-24(30)15-7-9-16(26)10-8-15)5-4-6-20(22)34-23(14)25(31)27-18-12-11-17(32-2)13-21(18)33-3/h7-13H,4-6H2,1-3H3,(H,27,31)(H,29,30)/b28-19+
InChIKeyMKMQAUQXAWHJCI-TURZUDJPSA-N
MW526.39 g/mol
LogP5.09
Rot. Bonds6

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

(4E)-4-[(4-bromobenzoyl)hydrazinylidene]-N-(2,4-dimethoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19155960) has the molecular formula C25H24BrN3O5 and a molecular weight of 526.39 g/mol. Its IUPAC name is (4E)-4-[(4-bromobenzoyl)hydrazinylidene]-N-(2,4-dimethoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-4-[(4-bromobenzoyl)hydrazinylidene]-N-(2,4-dimethoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19155960
Molecular FormulaC25H24BrN3O5
Molecular Weight526.39 g/mol
Exact Mass525.09
IUPAC Name(4E)-4-[(4-bromobenzoyl)hydrazinylidene]-N-(2,4-dimethoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCOc1ccc(NC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2ccc(Br)cc2)CCC3)c(OC)c1
InChIInChI=1S/C25H24BrN3O5/c1-14-22-19(28-29-24(30)15-7-9-16(26)10-8-15)5-4-6-20(22)34-23(14)25(31)27-18-12-11-17(32-2)13-21(18)33-3/h7-13H,4-6H2,1-3H3,(H,27,31)(H,29,30)/b28-19+
InChIKeyMKMQAUQXAWHJCI-TURZUDJPSA-N
XLogP5.09
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.39
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2,5-dimethoxyphenyl)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156077
(4E)-N-(2-bromophenyl)-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19158165
N-[(E)-[2-[(2,5-dimethoxyphenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide
CID 19158261
(4E)-N-(2-methoxyphenyl)-3-methyl-4-[(4-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155310
(4E)-N-(2,4-dichlorophenyl)-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19158088
(4E)-N-(2,5-dichlorophenyl)-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19158156
N-[(E)-[2-[(2,4-dimethoxyphenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]quinoline-2-carboxamide
CID 19162843
(4E)-4-(benzenesulfonylhydrazinylidene)-N-(2,4-dimethoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159486
(4E)-4-[(4-bromobenzoyl)hydrazinylidene]-N-(2-chlorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155980
(4E)-4-[(4-bromobenzoyl)hydrazinylidene]-3-methyl-N-(4-phenoxyphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155906
(4E)-4-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-(2,4-dimethoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160326
(4E)-N-cyclopentyl-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19158071

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-bromobenzoyl)hydrazinylidene]-N-(2,4-dimethoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-4-[(4-bromobenzoyl)hydrazinylidene]-N-(2,4-dimethoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19155960) is (4E)-4-[(4-bromobenzoyl)hydrazinylidene]-N-(2,4-dimethoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-4-[(4-bromobenzoyl)hydrazinylidene]-N-(2,4-dimethoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-4-[(4-bromobenzoyl)hydrazinylidene]-N-(2,4-dimethoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is COc1ccc(NC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2ccc(Br)cc2)CCC3)c(OC)c1.
What is the InChIKey of (4E)-4-[(4-bromobenzoyl)hydrazinylidene]-N-(2,4-dimethoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is MKMQAUQXAWHJCI-TURZUDJPSA-N. The full InChI is InChI=1S/C25H24BrN3O5/c1-14-22-19(28-29-24(30)15-7-9-16(26)10-8-15)5-4-6-20(22)34-23(14)25(31)27-18-12-11-17(32-2)13-21(18)33-3/h7-13H,4-6H2,1-3H3,(H,27,31)(H,29,30)/b28-19+.
What are the key properties of (4E)-4-[(4-bromobenzoyl)hydrazinylidene]-N-(2,4-dimethoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-4-[(4-bromobenzoyl)hydrazinylidene]-N-(2,4-dimethoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 526.39 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-bromobenzoyl)hydrazinylidene]-N-(2,4-dimethoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19155960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).