[4-[[[2-[(2-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate

C25H22BrN3O6 — CID 4314966

IUPAC[4-[[[2-[(2-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccc(C=NNC(=O)CNC(=O)c3ccccc3Br)cc2OC)c1
InChIInChI=1S/C25H22BrN3O6/c1-33-18-7-5-6-17(13-18)25(32)35-21-11-10-16(12-22(21)34-2)14-28-29-23(30)15-27-24(31)19-8-3-4-9-20(19)26/h3-14H,15H2,1-2H3,(H,27,31)(H,29,30)
InChIKeyPPNUHKVGEACLRR-UHFFFAOYSA-N
MW540.37 g/mol
LogP3.57
Rot. Bonds9

About [4-[[[2-[(2-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate

[4-[[[2-[(2-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate (PubChem CID 4314966) has the molecular formula C25H22BrN3O6 and a molecular weight of 540.37 g/mol. Its IUPAC name is [4-[[[2-[(2-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate.

Molecular Properties

Compound Name[4-[[[2-[(2-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate
PubChem CID4314966
Molecular FormulaC25H22BrN3O6
Molecular Weight540.37 g/mol
Exact Mass539.07
IUPAC Name[4-[[[2-[(2-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccc(C=NNC(=O)CNC(=O)c3ccccc3Br)cc2OC)c1
InChIInChI=1S/C25H22BrN3O6/c1-33-18-7-5-6-17(13-18)25(32)35-21-11-10-16(12-22(21)34-2)14-28-29-23(30)15-27-24(31)19-8-3-4-9-20(19)26/h3-14H,15H2,1-2H3,(H,27,31)(H,29,30)
InChIKeyPPNUHKVGEACLRR-UHFFFAOYSA-N
XLogP3.57
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.37
LogP ≤ 53.57
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'}

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Related Compounds

[4-[(Z)-[[2-[(2-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 6073668
[4-[[[2-[(2-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate
CID 3503807
[4-[[[2-(furan-2-carbonylamino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 4660927
[4-[[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 4589860
[4-[[[2-[(4-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate
CID 3335930
[4-[(Z)-[[2-[(2-iodobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 124632208
[4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6283140
2-bromo-N-[2-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 2131603
[2-methoxy-4-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 3933944
[2-methoxy-4-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
CID 1246963
[4-[(E)-[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 51060728
[4-[(E)-[[2-[(4-ethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 51061224

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-[(2-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate?
The IUPAC name of [4-[[[2-[(2-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate (CID 4314966) is [4-[[[2-[(2-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate.
What is the SMILES notation for [4-[[[2-[(2-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate?
The canonical SMILES for [4-[[[2-[(2-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate is COc1cccc(C(=O)Oc2ccc(C=NNC(=O)CNC(=O)c3ccccc3Br)cc2OC)c1.
What is the InChIKey of [4-[[[2-[(2-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate?
The InChIKey is PPNUHKVGEACLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrN3O6/c1-33-18-7-5-6-17(13-18)25(32)35-21-11-10-16(12-22(21)34-2)14-28-29-23(30)15-27-24(31)19-8-3-4-9-20(19)26/h3-14H,15H2,1-2H3,(H,27,31)(H,29,30).
What are the key properties of [4-[[[2-[(2-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate?
[4-[[[2-[(2-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate has a molecular weight of 540.37 g/mol, XLogP of 3.57, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-[(2-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-methoxybenzoate is sourced from PubChem (CID 4314966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).