[4-bromo-2-[[2-(2-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate

C24H20BrN3O7 — CID 3810170

IUPAC[4-bromo-2-[[2-(2-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)C(C)Oc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C24H20BrN3O7/c1-15(34-22-6-4-3-5-20(22)28(31)32)23(29)27-26-14-17-13-18(25)9-12-21(17)35-24(30)16-7-10-19(33-2)11-8-16/h3-15H,1-2H3,(H,27,29)
InChIKeySBZGXDQTNPTUHV-UHFFFAOYSA-N
MW542.34 g/mol
LogP4.50
Rot. Bonds9

About [4-bromo-2-[[2-(2-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate

[4-bromo-2-[[2-(2-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate (PubChem CID 3810170) has the molecular formula C24H20BrN3O7 and a molecular weight of 542.34 g/mol. Its IUPAC name is [4-bromo-2-[[2-(2-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[4-bromo-2-[[2-(2-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate
PubChem CID3810170
Molecular FormulaC24H20BrN3O7
Molecular Weight542.34 g/mol
Exact Mass541.05
IUPAC Name[4-bromo-2-[[2-(2-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)C(C)Oc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C24H20BrN3O7/c1-15(34-22-6-4-3-5-20(22)28(31)32)23(29)27-26-14-17-13-18(25)9-12-21(17)35-24(30)16-7-10-19(33-2)11-8-16/h3-15H,1-2H3,(H,27,29)
InChIKeySBZGXDQTNPTUHV-UHFFFAOYSA-N
XLogP4.50
TPSA129.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.34
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-[(E)-[2-(4-chlorophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 45055151
[2-ethoxy-4-[[2-(2-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 3446662
[3-(4-chlorobenzoyl)oxy-4-[(Z)-[[(2S)-2-(2-nitrophenoxy)propanoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 99694848
(2R)-N-[(Z)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-2-(2-nitrophenoxy)propanamide
CID 28839017
[4-bromo-2-[(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 3592949
[4-bromo-2-[(Z)-[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 6065706
[4-bromo-2-[(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
CID 4175699
[2-ethoxy-4-[[2-(2-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 4547099
(2S)-N-[(Z)-(4-methoxynaphthalen-1-yl)methylideneamino]-2-(2-nitrophenoxy)propanamide
CID 5434404
[4-bromo-2-[[[3-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 126228500
[2-[[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-4-bromophenyl] 4-methoxybenzoate
CID 3265252
[2-[(E)-[(4-methoxybenzoyl)hydrazinylidene]methyl]-4-nitrophenyl] 4-methoxybenzoate
CID 126233873

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[2-(2-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
The IUPAC name of [4-bromo-2-[[2-(2-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate (CID 3810170) is [4-bromo-2-[[2-(2-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate.
What is the SMILES notation for [4-bromo-2-[[2-(2-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
The canonical SMILES for [4-bromo-2-[[2-(2-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(Br)cc2C=NNC(=O)C(C)Oc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of [4-bromo-2-[[2-(2-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
The InChIKey is SBZGXDQTNPTUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrN3O7/c1-15(34-22-6-4-3-5-20(22)28(31)32)23(29)27-26-14-17-13-18(25)9-12-21(17)35-24(30)16-7-10-19(33-2)11-8-16/h3-15H,1-2H3,(H,27,29).
What are the key properties of [4-bromo-2-[[2-(2-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate?
[4-bromo-2-[[2-(2-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate has a molecular weight of 542.34 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[[2-(2-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 3810170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).