[4-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate

C27H20BrN3O6 — CID 126230370

IUPAC[4-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate
SMILESCOc1cc(C=NNC(=O)c2cccc(NC(=O)c3ccc(Br)cc3)c2)ccc1OC(=O)c1ccco1
InChIInChI=1S/C27H20BrN3O6/c1-35-24-14-17(7-12-22(24)37-27(34)23-6-3-13-36-23)16-29-31-26(33)19-4-2-5-21(15-19)30-25(32)18-8-10-20(28)11-9-18/h2-16H,1H3,(H,30,32)(H,31,33)
InChIKeyJKSGMNXOPGADSA-UHFFFAOYSA-N
MW562.38 g/mol
LogP5.29
Rot. Bonds8

About [4-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate

[4-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate (PubChem CID 126230370) has the molecular formula C27H20BrN3O6 and a molecular weight of 562.38 g/mol. Its IUPAC name is [4-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[4-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate
PubChem CID126230370
Molecular FormulaC27H20BrN3O6
Molecular Weight562.38 g/mol
Exact Mass561.05
IUPAC Name[4-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate
SMILESCOc1cc(C=NNC(=O)c2cccc(NC(=O)c3ccc(Br)cc3)c2)ccc1OC(=O)c1ccco1
InChIInChI=1S/C27H20BrN3O6/c1-35-24-14-17(7-12-22(24)37-27(34)23-6-3-13-36-23)16-29-31-26(33)19-4-2-5-21(15-19)30-25(32)18-8-10-20(28)11-9-18/h2-16H,1H3,(H,30,32)(H,31,33)
InChIKeyJKSGMNXOPGADSA-UHFFFAOYSA-N
XLogP5.29
TPSA119.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.38
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

Analyze [4-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate with MolForge

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Related Compounds

[4-[[[3-(furan-2-carbonylamino)benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 126231345
[4-[[(4-fluorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 1035543
[2-ethoxy-4-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 126223416
3-[(3-bromobenzoyl)amino]-N-[(3,4-dimethoxyphenyl)methylideneamino]benzamide
CID 171135912
[4-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 126226042
[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-[(Z)-[(5-bromopyridine-3-carbonyl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 5458091
[2-methoxy-4-[[[3-[(3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 126231109
[2-methoxy-4-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 5335047
[2-methoxy-4-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] furan-2-carboxylate
CID 6896381
[2-methoxy-4-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126231871

Frequently Asked Questions

What is the IUPAC name of [4-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate?
The IUPAC name of [4-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate (CID 126230370) is [4-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate.
What is the SMILES notation for [4-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate?
The canonical SMILES for [4-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate is COc1cc(C=NNC(=O)c2cccc(NC(=O)c3ccc(Br)cc3)c2)ccc1OC(=O)c1ccco1.
What is the InChIKey of [4-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate?
The InChIKey is JKSGMNXOPGADSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20BrN3O6/c1-35-24-14-17(7-12-22(24)37-27(34)23-6-3-13-36-23)16-29-31-26(33)19-4-2-5-21(15-19)30-25(32)18-8-10-20(28)11-9-18/h2-16H,1H3,(H,30,32)(H,31,33).
What are the key properties of [4-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate?
[4-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate has a molecular weight of 562.38 g/mol, XLogP of 5.29, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate is sourced from PubChem (CID 126230370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).