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

C22H20BrN3O4 — CID 19161187

IUPAC(4E)-N-(2-bromophenyl)-3-methyl-4-[(2-methylfuran-3-carbonyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1occc1C(=O)N/N=C1\CCCc2oc(C(=O)Nc3ccccc3Br)c(C)c21
InChIInChI=1S/C22H20BrN3O4/c1-12-19-17(25-26-21(27)14-10-11-29-13(14)2)8-5-9-18(19)30-20(12)22(28)24-16-7-4-3-6-15(16)23/h3-4,6-7,10-11H,5,8-9H2,1-2H3,(H,24,28)(H,26,27)/b25-17+
InChIKeyNZZNEMODXJJYLO-KOEQRZSOSA-N
MW470.32 g/mol
LogP4.97
Rot. Bonds4

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

(4E)-N-(2-bromophenyl)-3-methyl-4-[(2-methylfuran-3-carbonyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19161187) has the molecular formula C22H20BrN3O4 and a molecular weight of 470.32 g/mol. Its IUPAC name is (4E)-N-(2-bromophenyl)-3-methyl-4-[(2-methylfuran-3-carbonyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-N-(2-bromophenyl)-3-methyl-4-[(2-methylfuran-3-carbonyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19161187
Molecular FormulaC22H20BrN3O4
Molecular Weight470.32 g/mol
Exact Mass469.06
IUPAC Name(4E)-N-(2-bromophenyl)-3-methyl-4-[(2-methylfuran-3-carbonyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1occc1C(=O)N/N=C1\CCCc2oc(C(=O)Nc3ccccc3Br)c(C)c21
InChIInChI=1S/C22H20BrN3O4/c1-12-19-17(25-26-21(27)14-10-11-29-13(14)2)8-5-9-18(19)30-20(12)22(28)24-16-7-4-3-6-15(16)23/h3-4,6-7,10-11H,5,8-9H2,1-2H3,(H,24,28)(H,26,27)/b25-17+
InChIKeyNZZNEMODXJJYLO-KOEQRZSOSA-N
XLogP4.97
TPSA96.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.32
LogP ≤ 54.97
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

N-[(E)-[2-[[(2-bromobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-methylfuran-3-carboxamide
CID 19161212
(4E)-N-(2,4-dichlorophenyl)-3-methyl-4-[(2-methylfuran-3-carbonyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161110
(4E)-N-(2-bromophenyl)-3-methyl-4-[(3-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155477
(4E)-3-methyl-4-[(2-methylfuran-3-carbonyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161157
N-[(E)-[2-[[(4-bromobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-methylfuran-3-carboxamide
CID 19161206
(4E)-N-(2-bromophenyl)-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19158165
(4E)-N-(5-chloro-2-phenoxyphenyl)-3-methyl-4-[(2-methylfuran-3-carbonyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161229
(4E)-4-[(2-bromobenzoyl)hydrazinylidene]-N-(5-chloro-2-methylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156950
(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-chlorophenyl)methyl]-3-methyl-4-[(2-methylfuran-3-carbonyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161105
N-[(E)-[2-[[(4-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-methylfuran-3-carboxamide
CID 19161205
(4E)-N-(2-bromophenyl)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157157

Frequently Asked Questions

What is the IUPAC name of (4E)-N-(2-bromophenyl)-3-methyl-4-[(2-methylfuran-3-carbonyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-N-(2-bromophenyl)-3-methyl-4-[(2-methylfuran-3-carbonyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19161187) is (4E)-N-(2-bromophenyl)-3-methyl-4-[(2-methylfuran-3-carbonyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-N-(2-bromophenyl)-3-methyl-4-[(2-methylfuran-3-carbonyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-N-(2-bromophenyl)-3-methyl-4-[(2-methylfuran-3-carbonyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1occc1C(=O)N/N=C1\CCCc2oc(C(=O)Nc3ccccc3Br)c(C)c21.
What is the InChIKey of (4E)-N-(2-bromophenyl)-3-methyl-4-[(2-methylfuran-3-carbonyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is NZZNEMODXJJYLO-KOEQRZSOSA-N. The full InChI is InChI=1S/C22H20BrN3O4/c1-12-19-17(25-26-21(27)14-10-11-29-13(14)2)8-5-9-18(19)30-20(12)22(28)24-16-7-4-3-6-15(16)23/h3-4,6-7,10-11H,5,8-9H2,1-2H3,(H,24,28)(H,26,27)/b25-17+.
What are the key properties of (4E)-N-(2-bromophenyl)-3-methyl-4-[(2-methylfuran-3-carbonyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-N-(2-bromophenyl)-3-methyl-4-[(2-methylfuran-3-carbonyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 470.32 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-N-(2-bromophenyl)-3-methyl-4-[(2-methylfuran-3-carbonyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19161187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).