[2-ethoxy-4-[[2-(2-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-ethoxybenzoate

C27H27N3O8 — CID 4547099

IUPAC[2-ethoxy-4-[[2-(2-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)C(C)Oc3ccccc3[N+](=O)[O-])cc2OCC)cc1
InChIInChI=1S/C27H27N3O8/c1-4-35-21-13-11-20(12-14-21)27(32)38-24-15-10-19(16-25(24)36-5-2)17-28-29-26(31)18(3)37-23-9-7-6-8-22(23)30(33)34/h6-18H,4-5H2,1-3H3,(H,29,31)
InChIKeyXSWWBLJLMGHKPI-UHFFFAOYSA-N
MW521.53 g/mol
LogP4.53
Rot. Bonds12

About [2-ethoxy-4-[[2-(2-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-ethoxybenzoate

[2-ethoxy-4-[[2-(2-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-ethoxybenzoate (PubChem CID 4547099) has the molecular formula C27H27N3O8 and a molecular weight of 521.53 g/mol. Its IUPAC name is [2-ethoxy-4-[[2-(2-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-ethoxybenzoate.

Molecular Properties

Compound Name[2-ethoxy-4-[[2-(2-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
PubChem CID4547099
Molecular FormulaC27H27N3O8
Molecular Weight521.53 g/mol
Exact Mass521.18
IUPAC Name[2-ethoxy-4-[[2-(2-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)C(C)Oc3ccccc3[N+](=O)[O-])cc2OCC)cc1
InChIInChI=1S/C27H27N3O8/c1-4-35-21-13-11-20(12-14-21)27(32)38-24-15-10-19(16-25(24)36-5-2)17-28-29-26(31)18(3)37-23-9-7-6-8-22(23)30(33)34/h6-18H,4-5H2,1-3H3,(H,29,31)
InChIKeyXSWWBLJLMGHKPI-UHFFFAOYSA-N
XLogP4.53
TPSA138.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.53
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-ethoxy-4-[[2-(2-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 3446662
(2R)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2-nitrophenoxy)propanamide
CID 136766871
[3-(4-chlorobenzoyl)oxy-4-[(Z)-[[(2S)-2-(2-nitrophenoxy)propanoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 99694848
[4-bromo-2-[[2-(2-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 3810170
[2-ethoxy-4-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 5044572
N-[(4-chloro-3-nitrophenyl)methylideneamino]-2-(2-nitrophenoxy)propanamide
CID 5061893
[2-ethoxy-4-[(Z)-[(4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 6114040
[4-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate
CID 3777566
[4-[[(4-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate
CID 3865239
[2-ethoxy-4-[(Z)-[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 6028058
[2-ethoxy-4-[[(2-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 4984343
[4-[(benzoylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methoxybenzoate
CID 4187043

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[[2-(2-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-ethoxybenzoate?
The IUPAC name of [2-ethoxy-4-[[2-(2-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-ethoxybenzoate (CID 4547099) is [2-ethoxy-4-[[2-(2-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-ethoxybenzoate.
What is the SMILES notation for [2-ethoxy-4-[[2-(2-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-ethoxybenzoate?
The canonical SMILES for [2-ethoxy-4-[[2-(2-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-ethoxybenzoate is CCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)C(C)Oc3ccccc3[N+](=O)[O-])cc2OCC)cc1.
What is the InChIKey of [2-ethoxy-4-[[2-(2-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-ethoxybenzoate?
The InChIKey is XSWWBLJLMGHKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O8/c1-4-35-21-13-11-20(12-14-21)27(32)38-24-15-10-19(16-25(24)36-5-2)17-28-29-26(31)18(3)37-23-9-7-6-8-22(23)30(33)34/h6-18H,4-5H2,1-3H3,(H,29,31).
What are the key properties of [2-ethoxy-4-[[2-(2-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-ethoxybenzoate?
[2-ethoxy-4-[[2-(2-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-ethoxybenzoate has a molecular weight of 521.53 g/mol, XLogP of 4.53, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[[2-(2-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-ethoxybenzoate is sourced from PubChem (CID 4547099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).