[4-bromo-2-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate

C23H18Br2N2O5 — CID 6000864

IUPAC[4-bromo-2-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N\NC(=O)c2cccc(Br)c2)cc1OC
InChIInChI=1S/C23H18Br2N2O5/c1-30-20-8-6-15(12-21(20)31-2)23(29)32-19-9-7-18(25)11-16(19)13-26-27-22(28)14-4-3-5-17(24)10-14/h3-13H,1-2H3,(H,27,28)/b26-13-
InChIKeyXQVDCYMVOYYHHT-ZMFRSBBQSA-N
MW562.21 g/mol
LogP5.21
Rot. Bonds7

About [4-bromo-2-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate

[4-bromo-2-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate (PubChem CID 6000864) has the molecular formula C23H18Br2N2O5 and a molecular weight of 562.21 g/mol. Its IUPAC name is [4-bromo-2-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[4-bromo-2-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
PubChem CID6000864
Molecular FormulaC23H18Br2N2O5
Molecular Weight562.21 g/mol
Exact Mass559.96
IUPAC Name[4-bromo-2-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N\NC(=O)c2cccc(Br)c2)cc1OC
InChIInChI=1S/C23H18Br2N2O5/c1-30-20-8-6-15(12-21(20)31-2)23(29)32-19-9-7-18(25)11-16(19)13-26-27-22(28)14-4-3-5-17(24)10-14/h3-13H,1-2H3,(H,27,28)/b26-13-
InChIKeyXQVDCYMVOYYHHT-ZMFRSBBQSA-N
XLogP5.21
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.21
LogP ≤ 55.21
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 3793767
[4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 4598827
3-bromo-N-[(5-bromo-2-methoxyphenyl)methylideneamino]benzamide
CID 1245790
[4-bromo-2-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 6018790
[4-bromo-2-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 5175869
[4-bromo-2-[(Z)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6036545
[4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 5008177
[4-bromo-2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate
CID 6108948
[4-bromo-2-[(Z)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 6103188
N-[(E)-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126328922
[4-bromo-2-[(hexadecanoylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate
CID 3858566
[4-bromo-2-[(tetradecanoylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate
CID 3677989

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate?
The IUPAC name of [4-bromo-2-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate (CID 6000864) is [4-bromo-2-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [4-bromo-2-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate?
The canonical SMILES for [4-bromo-2-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N\NC(=O)c2cccc(Br)c2)cc1OC.
What is the InChIKey of [4-bromo-2-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate?
The InChIKey is XQVDCYMVOYYHHT-ZMFRSBBQSA-N. The full InChI is InChI=1S/C23H18Br2N2O5/c1-30-20-8-6-15(12-21(20)31-2)23(29)32-19-9-7-18(25)11-16(19)13-26-27-22(28)14-4-3-5-17(24)10-14/h3-13H,1-2H3,(H,27,28)/b26-13-.
What are the key properties of [4-bromo-2-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate?
[4-bromo-2-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate has a molecular weight of 562.21 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 6000864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).