[2-methoxy-4-[(E)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate

C24H19BrN6O4 — CID 171985576

IUPAC[2-methoxy-4-[(E)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
SMILESCOc1cc(/C=N/NC(=O)Cn2nnc(-c3ccccc3)n2)ccc1OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C24H19BrN6O4/c1-34-21-13-16(7-12-20(21)35-24(33)18-8-10-19(25)11-9-18)14-26-27-22(32)15-31-29-23(28-30-31)17-5-3-2-4-6-17/h2-14H,15H2,1H3,(H,27,32)/b26-14+
InChIKeyAEHNXMMBLLMGOB-VULFUBBASA-N
MW535.36 g/mol
LogP3.48
Rot. Bonds8

About [2-methoxy-4-[(E)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate

[2-methoxy-4-[(E)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate (PubChem CID 171985576) has the molecular formula C24H19BrN6O4 and a molecular weight of 535.36 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
PubChem CID171985576
Molecular FormulaC24H19BrN6O4
Molecular Weight535.36 g/mol
Exact Mass534.07
IUPAC Name[2-methoxy-4-[(E)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
SMILESCOc1cc(/C=N/NC(=O)Cn2nnc(-c3ccccc3)n2)ccc1OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C24H19BrN6O4/c1-34-21-13-16(7-12-20(21)35-24(33)18-8-10-19(25)11-9-18)14-26-27-22(32)15-31-29-23(28-30-31)17-5-3-2-4-6-17/h2-14H,15H2,1H3,(H,27,32)/b26-14+
InChIKeyAEHNXMMBLLMGOB-VULFUBBASA-N
XLogP3.48
TPSA120.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.36
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-methoxy-4-[[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 4599529
N-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 8524149
N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 3688564
[2-ethoxy-4-[(Z)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 6148189
[4-[[[6-[2-[[4-(4-bromobenzoyl)oxy-3-methoxyphenyl]methylidene]hydrazinyl]-6-oxohexanoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-bromobenzoate
CID 4631337
N-[(3-bromophenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 5235899
[2-methoxy-4-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 5458065
N-[(Z)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 5435384
2-(5-aminotetrazol-2-yl)-N-[(3,4-dimethoxyphenyl)methylideneamino]acetamide
CID 948256
N-[(Z)-(4-methylphenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 7728239
N-[(E)-(3,4-difluorophenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 6902043
N-[(E)-[(E)-3-(4-bromophenyl)prop-2-enylidene]amino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 25250896

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
The IUPAC name of [2-methoxy-4-[(E)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate (CID 171985576) is [2-methoxy-4-[(E)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate.
What is the SMILES notation for [2-methoxy-4-[(E)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
The canonical SMILES for [2-methoxy-4-[(E)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate is COc1cc(/C=N/NC(=O)Cn2nnc(-c3ccccc3)n2)ccc1OC(=O)c1ccc(Br)cc1.
What is the InChIKey of [2-methoxy-4-[(E)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
The InChIKey is AEHNXMMBLLMGOB-VULFUBBASA-N. The full InChI is InChI=1S/C24H19BrN6O4/c1-34-21-13-16(7-12-20(21)35-24(33)18-8-10-19(25)11-9-18)14-26-27-22(32)15-31-29-23(28-30-31)17-5-3-2-4-6-17/h2-14H,15H2,1H3,(H,27,32)/b26-14+.
What are the key properties of [2-methoxy-4-[(E)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
[2-methoxy-4-[(E)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate has a molecular weight of 535.36 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate is sourced from PubChem (CID 171985576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).