[4-[[[2-(2,6-dimethyl-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate

C25H22BrN3O7 — CID 3097229

IUPAC[4-[[[2-(2,6-dimethyl-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate
SMILESCOc1cc(C=NNC(=O)COc2c(C)cc([N+](=O)[O-])cc2C)ccc1OC(=O)c1ccccc1Br
InChIInChI=1S/C25H22BrN3O7/c1-15-10-18(29(32)33)11-16(2)24(15)35-14-23(30)28-27-13-17-8-9-21(22(12-17)34-3)36-25(31)19-6-4-5-7-20(19)26/h4-13H,14H2,1-3H3,(H,28,30)
InChIKeyQHEBLVYUTCSDTF-UHFFFAOYSA-N
MW556.37 g/mol
LogP4.73
Rot. Bonds9

About [4-[[[2-(2,6-dimethyl-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate

[4-[[[2-(2,6-dimethyl-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate (PubChem CID 3097229) has the molecular formula C25H22BrN3O7 and a molecular weight of 556.37 g/mol. Its IUPAC name is [4-[[[2-(2,6-dimethyl-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate.

Molecular Properties

Compound Name[4-[[[2-(2,6-dimethyl-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate
PubChem CID3097229
Molecular FormulaC25H22BrN3O7
Molecular Weight556.37 g/mol
Exact Mass555.06
IUPAC Name[4-[[[2-(2,6-dimethyl-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate
SMILESCOc1cc(C=NNC(=O)COc2c(C)cc([N+](=O)[O-])cc2C)ccc1OC(=O)c1ccccc1Br
InChIInChI=1S/C25H22BrN3O7/c1-15-10-18(29(32)33)11-16(2)24(15)35-14-23(30)28-27-13-17-8-9-21(22(12-17)34-3)36-25(31)19-6-4-5-7-20(19)26/h4-13H,14H2,1-3H3,(H,28,30)
InChIKeyQHEBLVYUTCSDTF-UHFFFAOYSA-N
XLogP4.73
TPSA129.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.37
LogP ≤ 54.73
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

[2-methoxy-4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 3732474
[2-methoxy-4-[(E)-[[2-(2,3,6-trimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 25247246
[2-methoxy-4-[(Z)-[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 5446905
2-bromo-N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 29146920
[2-methoxy-4-[[(2-naphthalen-1-ylacetyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 3948345
[4-[(Z)-[[2-(2-bromophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 6129506
[2-bromo-4-[(Z)-[[2-(4-bromo-2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 6062422
[2-methoxy-4-[(Z)-[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 6078682
[2-ethoxy-4-[[[2-(4-nitrophenyl)acetyl]hydrazinylidene]methyl]phenyl] 2-methoxybenzoate
CID 3566610
[2-methoxy-4-[(Z)-[[2-(4-methyl-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 41031518
[4-[[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 71950747
[4-[[4-(2,4-dichlorophenoxy)butanoylhydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate
CID 4636101

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(2,6-dimethyl-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate?
The IUPAC name of [4-[[[2-(2,6-dimethyl-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate (CID 3097229) is [4-[[[2-(2,6-dimethyl-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate.
What is the SMILES notation for [4-[[[2-(2,6-dimethyl-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate?
The canonical SMILES for [4-[[[2-(2,6-dimethyl-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate is COc1cc(C=NNC(=O)COc2c(C)cc([N+](=O)[O-])cc2C)ccc1OC(=O)c1ccccc1Br.
What is the InChIKey of [4-[[[2-(2,6-dimethyl-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate?
The InChIKey is QHEBLVYUTCSDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrN3O7/c1-15-10-18(29(32)33)11-16(2)24(15)35-14-23(30)28-27-13-17-8-9-21(22(12-17)34-3)36-25(31)19-6-4-5-7-20(19)26/h4-13H,14H2,1-3H3,(H,28,30).
What are the key properties of [4-[[[2-(2,6-dimethyl-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate?
[4-[[[2-(2,6-dimethyl-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate has a molecular weight of 556.37 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-(2,6-dimethyl-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate is sourced from PubChem (CID 3097229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).