[2,4-dibromo-6-[(E)-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate

C26H23Br2N3O7 — CID 46501296

IUPAC[2,4-dibromo-6-[(E)-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2c(Br)cc(Br)cc2/C=N/NC(=O)CNC(=O)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C26H23Br2N3O7/c1-35-19-6-4-5-16(10-19)26(34)38-24-17(9-18(27)12-20(24)28)13-30-31-23(32)14-29-25(33)15-7-8-21(36-2)22(11-15)37-3/h4-13H,14H2,1-3H3,(H,29,33)(H,31,32)/b30-13+
InChIKeyXUASXBZBGLCWTR-VVEOGCPPSA-N
MW649.29 g/mol
LogP4.34
Rot. Bonds10

About [2,4-dibromo-6-[(E)-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate

[2,4-dibromo-6-[(E)-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate (PubChem CID 46501296) has the molecular formula C26H23Br2N3O7 and a molecular weight of 649.29 g/mol. Its IUPAC name is [2,4-dibromo-6-[(E)-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate.

Molecular Properties

Compound Name[2,4-dibromo-6-[(E)-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
PubChem CID46501296
Molecular FormulaC26H23Br2N3O7
Molecular Weight649.29 g/mol
Exact Mass646.99
IUPAC Name[2,4-dibromo-6-[(E)-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2c(Br)cc(Br)cc2/C=N/NC(=O)CNC(=O)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C26H23Br2N3O7/c1-35-19-6-4-5-16(10-19)26(34)38-24-17(9-18(27)12-20(24)28)13-30-31-23(32)14-29-25(33)15-7-8-21(36-2)22(11-15)37-3/h4-13H,14H2,1-3H3,(H,29,33)(H,31,32)/b30-13+
InChIKeyXUASXBZBGLCWTR-VVEOGCPPSA-N
XLogP4.34
TPSA124.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.29
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,4-dibromo-6-[(E)-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate?
The IUPAC name of [2,4-dibromo-6-[(E)-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate (CID 46501296) is [2,4-dibromo-6-[(E)-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate.
What is the SMILES notation for [2,4-dibromo-6-[(E)-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate?
The canonical SMILES for [2,4-dibromo-6-[(E)-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate is COc1cccc(C(=O)Oc2c(Br)cc(Br)cc2/C=N/NC(=O)CNC(=O)c2ccc(OC)c(OC)c2)c1.
What is the InChIKey of [2,4-dibromo-6-[(E)-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate?
The InChIKey is XUASXBZBGLCWTR-VVEOGCPPSA-N. The full InChI is InChI=1S/C26H23Br2N3O7/c1-35-19-6-4-5-16(10-19)26(34)38-24-17(9-18(27)12-20(24)28)13-30-31-23(32)14-29-25(33)15-7-8-21(36-2)22(11-15)37-3/h4-13H,14H2,1-3H3,(H,29,33)(H,31,32)/b30-13+.
What are the key properties of [2,4-dibromo-6-[(E)-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate?
[2,4-dibromo-6-[(E)-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate has a molecular weight of 649.29 g/mol, XLogP of 4.34, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dibromo-6-[(E)-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate is sourced from PubChem (CID 46501296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).