[4-[(Z)-[[2-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methylbenzoate

C31H26BrN3O5 — CID 126002498

IUPAC[4-[(Z)-[[2-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methylbenzoate
SMILESCCOc1cc(/C=N\NC(=O)c2ccccc2NC(=O)c2ccc(Br)cc2)ccc1OC(=O)c1cccc(C)c1
InChIInChI=1S/C31H26BrN3O5/c1-3-39-28-18-21(11-16-27(28)40-31(38)23-8-6-7-20(2)17-23)19-33-35-30(37)25-9-4-5-10-26(25)34-29(36)22-12-14-24(32)15-13-22/h4-19H,3H2,1-2H3,(H,34,36)(H,35,37)/b33-19-
InChIKeyFLAVBFUUBBCOFD-APTWKGOFSA-N
MW600.47 g/mol
LogP6.39
Rot. Bonds9

About [4-[(Z)-[[2-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methylbenzoate

[4-[(Z)-[[2-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methylbenzoate (PubChem CID 126002498) has the molecular formula C31H26BrN3O5 and a molecular weight of 600.47 g/mol. Its IUPAC name is [4-[(Z)-[[2-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methylbenzoate.

Molecular Properties

Compound Name[4-[(Z)-[[2-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methylbenzoate
PubChem CID126002498
Molecular FormulaC31H26BrN3O5
Molecular Weight600.47 g/mol
Exact Mass599.11
IUPAC Name[4-[(Z)-[[2-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methylbenzoate
SMILESCCOc1cc(/C=N\NC(=O)c2ccccc2NC(=O)c2ccc(Br)cc2)ccc1OC(=O)c1cccc(C)c1
InChIInChI=1S/C31H26BrN3O5/c1-3-39-28-18-21(11-16-27(28)40-31(38)23-8-6-7-20(2)17-23)19-33-35-30(37)25-9-4-5-10-26(25)34-29(36)22-12-14-24(32)15-13-22/h4-19H,3H2,1-2H3,(H,34,36)(H,35,37)/b33-19-
InChIKeyFLAVBFUUBBCOFD-APTWKGOFSA-N
XLogP6.39
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.47
LogP ≤ 56.39
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

[2-ethoxy-4-[(Z)-[[2-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 126010393
[4-[(Z)-[[2-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 124540113
[4-[(Z)-[(2-benzamidobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate
CID 126001905
[4-bromo-2-[(Z)-[[2-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 126003370
[4-[(Z)-[[2-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate
CID 126003202
[2-ethoxy-4-[(Z)-[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 6028058
[4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 4120449
[2-ethoxy-4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 4105053
[4-[[(4-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate
CID 3865239
[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
[2-[(Z)-[[2-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 126003145

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[[2-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methylbenzoate?
The IUPAC name of [4-[(Z)-[[2-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methylbenzoate (CID 126002498) is [4-[(Z)-[[2-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methylbenzoate.
What is the SMILES notation for [4-[(Z)-[[2-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methylbenzoate?
The canonical SMILES for [4-[(Z)-[[2-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methylbenzoate is CCOc1cc(/C=N\NC(=O)c2ccccc2NC(=O)c2ccc(Br)cc2)ccc1OC(=O)c1cccc(C)c1.
What is the InChIKey of [4-[(Z)-[[2-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methylbenzoate?
The InChIKey is FLAVBFUUBBCOFD-APTWKGOFSA-N. The full InChI is InChI=1S/C31H26BrN3O5/c1-3-39-28-18-21(11-16-27(28)40-31(38)23-8-6-7-20(2)17-23)19-33-35-30(37)25-9-4-5-10-26(25)34-29(36)22-12-14-24(32)15-13-22/h4-19H,3H2,1-2H3,(H,34,36)(H,35,37)/b33-19-.
What are the key properties of [4-[(Z)-[[2-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methylbenzoate?
[4-[(Z)-[[2-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methylbenzoate has a molecular weight of 600.47 g/mol, XLogP of 6.39, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[[2-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methylbenzoate is sourced from PubChem (CID 126002498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).