[4-bromo-2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate

C29H21Br2N3O5 — CID 126224374

IUPAC[4-bromo-2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)c2cccc(NC(=O)c3ccc(Br)cc3)c2)cc1
InChIInChI=1S/C29H21Br2N3O5/c1-38-25-12-7-19(8-13-25)29(37)39-26-14-11-23(31)15-21(26)17-32-34-28(36)20-3-2-4-24(16-20)33-27(35)18-5-9-22(30)10-6-18/h2-17H,1H3,(H,33,35)(H,34,36)
InChIKeyDEPBJDLKHTUHMB-UHFFFAOYSA-N
MW651.31 g/mol
LogP6.46
Rot. Bonds8

About [4-bromo-2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate

[4-bromo-2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate (PubChem CID 126224374) has the molecular formula C29H21Br2N3O5 and a molecular weight of 651.31 g/mol. Its IUPAC name is [4-bromo-2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[4-bromo-2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
PubChem CID126224374
Molecular FormulaC29H21Br2N3O5
Molecular Weight651.31 g/mol
Exact Mass648.98
IUPAC Name[4-bromo-2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)c2cccc(NC(=O)c3ccc(Br)cc3)c2)cc1
InChIInChI=1S/C29H21Br2N3O5/c1-38-25-12-7-19(8-13-25)29(37)39-26-14-11-23(31)15-21(26)17-32-34-28(36)20-3-2-4-24(16-20)33-27(35)18-5-9-22(30)10-6-18/h2-17H,1H3,(H,33,35)(H,34,36)
InChIKeyDEPBJDLKHTUHMB-UHFFFAOYSA-N
XLogP6.46
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.31
LogP ≤ 56.46
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-bromo-2-[[[3-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 126228500
[4-bromo-2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 126232771
[4-bromo-2-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 126226187
[4-bromo-2-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 126230573
[2-ethoxy-4-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 126223911
[4-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate
CID 126233064
[4-bromo-2-[[[3-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126223907
[2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 126232158
[4-bromo-2-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 3786586
[2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126233949
[2,4-dibromo-6-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 126232751
[2-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-4-bromophenyl] 4-methoxybenzoate
CID 3265252

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
The IUPAC name of [4-bromo-2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate (CID 126224374) is [4-bromo-2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate.
What is the SMILES notation for [4-bromo-2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
The canonical SMILES for [4-bromo-2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)c2cccc(NC(=O)c3ccc(Br)cc3)c2)cc1.
What is the InChIKey of [4-bromo-2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
The InChIKey is DEPBJDLKHTUHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21Br2N3O5/c1-38-25-12-7-19(8-13-25)29(37)39-26-14-11-23(31)15-21(26)17-32-34-28(36)20-3-2-4-24(16-20)33-27(35)18-5-9-22(30)10-6-18/h2-17H,1H3,(H,33,35)(H,34,36).
What are the key properties of [4-bromo-2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
[4-bromo-2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate has a molecular weight of 651.31 g/mol, XLogP of 6.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 126224374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).