methyl 2-[[(4E)-4-[(4-bromobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]-methylamino]benzoate

C26H24BrN3O5 — CID 19155907

IUPACmethyl 2-[[(4E)-4-[(4-bromobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]-methylamino]benzoate
SMILESCOC(=O)c1ccccc1N(C)C(=O)c1oc2c(c1C)/C(=N/NC(=O)c1ccc(Br)cc1)CCC2
InChIInChI=1S/C26H24BrN3O5/c1-15-22-19(28-29-24(31)16-11-13-17(27)14-12-16)8-6-10-21(22)35-23(15)25(32)30(2)20-9-5-4-7-18(20)26(33)34-3/h4-5,7,9,11-14H,6,8,10H2,1-3H3,(H,29,31)/b28-19+
InChIKeyFDTKZEJWZHPJOL-TURZUDJPSA-N
MW538.40 g/mol
LogP4.88
Rot. Bonds5

About methyl 2-[[(4E)-4-[(4-bromobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]-methylamino]benzoate

methyl 2-[[(4E)-4-[(4-bromobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]-methylamino]benzoate (PubChem CID 19155907) has the molecular formula C26H24BrN3O5 and a molecular weight of 538.40 g/mol. Its IUPAC name is methyl 2-[[(4E)-4-[(4-bromobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]-methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(4E)-4-[(4-bromobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]-methylamino]benzoate
PubChem CID19155907
Molecular FormulaC26H24BrN3O5
Molecular Weight538.40 g/mol
Exact Mass537.09
IUPAC Namemethyl 2-[[(4E)-4-[(4-bromobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]-methylamino]benzoate
SMILESCOC(=O)c1ccccc1N(C)C(=O)c1oc2c(c1C)/C(=N/NC(=O)c1ccc(Br)cc1)CCC2
InChIInChI=1S/C26H24BrN3O5/c1-15-22-19(28-29-24(31)16-11-13-17(27)14-12-16)8-6-10-21(22)35-23(15)25(32)30(2)20-9-5-4-7-18(20)26(33)34-3/h4-5,7,9,11-14H,6,8,10H2,1-3H3,(H,29,31)/b28-19+
InChIKeyFDTKZEJWZHPJOL-TURZUDJPSA-N
XLogP4.88
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.40
LogP ≤ 54.88
H-Bond Donors ≤ 51
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

methyl 2-[methyl-[(4E)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate
CID 19159937
methyl (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19156184
propan-2-yl (4E)-4-[(4-bromobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19156050
propyl (4E)-4-[(4-bromobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19156049
(4E)-4-[(4-bromobenzoyl)hydrazinylidene]-3-methyl-N-propyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155944
N-[(E)-[2-[[(4-bromobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-hydroxybenzamide
CID 19156336
(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-[(4-bromobenzoyl)hydrazinylidene]-N-[(2-chlorophenyl)methyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155899
methyl 2-[[(4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]-methylamino]benzoate
CID 19159265
N-[(E)-[2-[[(2-fluorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-methoxybenzamide
CID 19158188
(4E)-N-(4-bromophenyl)-4-[(4-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155821

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(4E)-4-[(4-bromobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]-methylamino]benzoate?
The IUPAC name of methyl 2-[[(4E)-4-[(4-bromobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]-methylamino]benzoate (CID 19155907) is methyl 2-[[(4E)-4-[(4-bromobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]-methylamino]benzoate.
What is the SMILES notation for methyl 2-[[(4E)-4-[(4-bromobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]-methylamino]benzoate?
The canonical SMILES for methyl 2-[[(4E)-4-[(4-bromobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]-methylamino]benzoate is COC(=O)c1ccccc1N(C)C(=O)c1oc2c(c1C)/C(=N/NC(=O)c1ccc(Br)cc1)CCC2.
What is the InChIKey of methyl 2-[[(4E)-4-[(4-bromobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]-methylamino]benzoate?
The InChIKey is FDTKZEJWZHPJOL-TURZUDJPSA-N. The full InChI is InChI=1S/C26H24BrN3O5/c1-15-22-19(28-29-24(31)16-11-13-17(27)14-12-16)8-6-10-21(22)35-23(15)25(32)30(2)20-9-5-4-7-18(20)26(33)34-3/h4-5,7,9,11-14H,6,8,10H2,1-3H3,(H,29,31)/b28-19+.
What are the key properties of methyl 2-[[(4E)-4-[(4-bromobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]-methylamino]benzoate?
methyl 2-[[(4E)-4-[(4-bromobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]-methylamino]benzoate has a molecular weight of 538.40 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(4E)-4-[(4-bromobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]-methylamino]benzoate is sourced from PubChem (CID 19155907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).