[4-bromo-2-[(Z)-[[2-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate

C30H24BrN3O5 — CID 126003370

IUPAC[4-bromo-2-[(Z)-[[2-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
SMILESCOc1ccc(C(=O)Nc2ccccc2C(=O)N/N=C\c2cc(Br)ccc2OC(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C30H24BrN3O5/c1-19-6-5-7-21(16-19)30(37)39-27-15-12-23(31)17-22(27)18-32-34-29(36)25-8-3-4-9-26(25)33-28(35)20-10-13-24(38-2)14-11-20/h3-18H,1-2H3,(H,33,35)(H,34,36)/b32-18-
InChIKeyJVBIZELGGWKJCJ-CAQPMQTCSA-N
MW586.44 g/mol
LogP6.00
Rot. Bonds8

About [4-bromo-2-[(Z)-[[2-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate

[4-bromo-2-[(Z)-[[2-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate (PubChem CID 126003370) has the molecular formula C30H24BrN3O5 and a molecular weight of 586.44 g/mol. Its IUPAC name is [4-bromo-2-[(Z)-[[2-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate.

Molecular Properties

Compound Name[4-bromo-2-[(Z)-[[2-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
PubChem CID126003370
Molecular FormulaC30H24BrN3O5
Molecular Weight586.44 g/mol
Exact Mass585.09
IUPAC Name[4-bromo-2-[(Z)-[[2-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
SMILESCOc1ccc(C(=O)Nc2ccccc2C(=O)N/N=C\c2cc(Br)ccc2OC(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C30H24BrN3O5/c1-19-6-5-7-21(16-19)30(37)39-27-15-12-23(31)17-22(27)18-32-34-29(36)25-8-3-4-9-26(25)33-28(35)20-10-13-24(38-2)14-11-20/h3-18H,1-2H3,(H,33,35)(H,34,36)/b32-18-
InChIKeyJVBIZELGGWKJCJ-CAQPMQTCSA-N
XLogP6.00
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.44
LogP ≤ 56.00
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-[(Z)-[[2-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 126009568
[4-bromo-2-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 6019115
[4-bromo-2-[[(2-methylbenzoyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 3852868
[4-bromo-2-[[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 5007822
[2-[(Z)-[[2-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 126003145
[4-bromo-2-[(Z)-[[2-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126005993
[4-[(Z)-[[2-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methylbenzoate
CID 126002498
[2-[(Z)-[[2-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 126003559
[2-[(Z)-[[2-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 126003783
[4-bromo-2-[(Z)-[[2-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126007217
[4-bromo-2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 126224374
[4-bromo-2-[(Z)-[[2-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 126002403

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[(Z)-[[2-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate?
The IUPAC name of [4-bromo-2-[(Z)-[[2-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate (CID 126003370) is [4-bromo-2-[(Z)-[[2-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate.
What is the SMILES notation for [4-bromo-2-[(Z)-[[2-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate?
The canonical SMILES for [4-bromo-2-[(Z)-[[2-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate is COc1ccc(C(=O)Nc2ccccc2C(=O)N/N=C\c2cc(Br)ccc2OC(=O)c2cccc(C)c2)cc1.
What is the InChIKey of [4-bromo-2-[(Z)-[[2-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate?
The InChIKey is JVBIZELGGWKJCJ-CAQPMQTCSA-N. The full InChI is InChI=1S/C30H24BrN3O5/c1-19-6-5-7-21(16-19)30(37)39-27-15-12-23(31)17-22(27)18-32-34-29(36)25-8-3-4-9-26(25)33-28(35)20-10-13-24(38-2)14-11-20/h3-18H,1-2H3,(H,33,35)(H,34,36)/b32-18-.
What are the key properties of [4-bromo-2-[(Z)-[[2-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate?
[4-bromo-2-[(Z)-[[2-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate has a molecular weight of 586.44 g/mol, XLogP of 6.00, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[(Z)-[[2-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate is sourced from PubChem (CID 126003370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).