[2-bromo-4-[(Z)-[[2-(4-bromo-2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate

C23H17Br2N3O7 — CID 6062422

IUPAC[2-bromo-4-[(Z)-[[2-(4-bromo-2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
SMILESCOc1cc(Br)ccc1OCC(=O)N/N=C\c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)c(Br)c1
InChIInChI=1S/C23H17Br2N3O7/c1-33-21-11-16(24)5-9-20(21)34-13-22(29)27-26-12-14-2-8-19(18(25)10-14)35-23(30)15-3-6-17(7-4-15)28(31)32/h2-12H,13H2,1H3,(H,27,29)/b26-12-
InChIKeyRKFGXXJDYIFILQ-ZRGSRPPYSA-N
MW607.21 g/mol
LogP4.88
Rot. Bonds9

About [2-bromo-4-[(Z)-[[2-(4-bromo-2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate

[2-bromo-4-[(Z)-[[2-(4-bromo-2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate (PubChem CID 6062422) has the molecular formula C23H17Br2N3O7 and a molecular weight of 607.21 g/mol. Its IUPAC name is [2-bromo-4-[(Z)-[[2-(4-bromo-2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-bromo-4-[(Z)-[[2-(4-bromo-2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
PubChem CID6062422
Molecular FormulaC23H17Br2N3O7
Molecular Weight607.21 g/mol
Exact Mass604.94
IUPAC Name[2-bromo-4-[(Z)-[[2-(4-bromo-2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
SMILESCOc1cc(Br)ccc1OCC(=O)N/N=C\c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)c(Br)c1
InChIInChI=1S/C23H17Br2N3O7/c1-33-21-11-16(24)5-9-20(21)34-13-22(29)27-26-12-14-2-8-19(18(25)10-14)35-23(30)15-3-6-17(7-4-15)28(31)32/h2-12H,13H2,1H3,(H,27,29)/b26-12-
InChIKeyRKFGXXJDYIFILQ-ZRGSRPPYSA-N
XLogP4.88
TPSA129.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.21
LogP ≤ 54.88
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-[(E)-[[2-(2,3,6-trimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 25247246
[2-methoxy-4-[(Z)-[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 6078682
[2-methoxy-4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3598745
[4-[[[2-(2,5-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 3318292
[4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 1246236
[2-(4-bromobenzoyl)oxy-4-[(Z)-[[2-(2-bromo-4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 6054486
[4-[[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 3098155
[4-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6031801
[2-methoxy-4-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 5458065
2-(2-bromo-4-methylphenoxy)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
CID 6875539
2-(4-bromo-2-tert-butylphenoxy)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
CID 19189602
[4-[(Z)-[[2-(2-bromo-4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 6089934

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-[(Z)-[[2-(4-bromo-2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
The IUPAC name of [2-bromo-4-[(Z)-[[2-(4-bromo-2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate (CID 6062422) is [2-bromo-4-[(Z)-[[2-(4-bromo-2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate.
What is the SMILES notation for [2-bromo-4-[(Z)-[[2-(4-bromo-2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
The canonical SMILES for [2-bromo-4-[(Z)-[[2-(4-bromo-2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is COc1cc(Br)ccc1OCC(=O)N/N=C\c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)c(Br)c1.
What is the InChIKey of [2-bromo-4-[(Z)-[[2-(4-bromo-2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
The InChIKey is RKFGXXJDYIFILQ-ZRGSRPPYSA-N. The full InChI is InChI=1S/C23H17Br2N3O7/c1-33-21-11-16(24)5-9-20(21)34-13-22(29)27-26-12-14-2-8-19(18(25)10-14)35-23(30)15-3-6-17(7-4-15)28(31)32/h2-12H,13H2,1H3,(H,27,29)/b26-12-.
What are the key properties of [2-bromo-4-[(Z)-[[2-(4-bromo-2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
[2-bromo-4-[(Z)-[[2-(4-bromo-2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate has a molecular weight of 607.21 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-[(Z)-[[2-(4-bromo-2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is sourced from PubChem (CID 6062422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).