butyl 4-[[4-(4-methoxybenzoyl)oxy-3-nitrophenyl]methylideneamino]benzoate

C26H24N2O7 — CID 3946516

IUPACbutyl 4-[[4-(4-methoxybenzoyl)oxy-3-nitrophenyl]methylideneamino]benzoate
SMILESCCCCOC(=O)c1ccc(/N=C/c2ccc(OC(=O)c3ccc(OC)cc3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C26H24N2O7/c1-3-4-15-34-25(29)19-6-10-21(11-7-19)27-17-18-5-14-24(23(16-18)28(31)32)35-26(30)20-8-12-22(33-2)13-9-20/h5-14,16-17H,3-4,15H2,1-2H3/b27-17+
InChIKeyTVURUEASMMLWHO-WPWMEQJKSA-N
MW476.49 g/mol
LogP5.53
Rot. Bonds10

About butyl 4-[[4-(4-methoxybenzoyl)oxy-3-nitrophenyl]methylideneamino]benzoate

butyl 4-[[4-(4-methoxybenzoyl)oxy-3-nitrophenyl]methylideneamino]benzoate (PubChem CID 3946516) has the molecular formula C26H24N2O7 and a molecular weight of 476.49 g/mol. Its IUPAC name is butyl 4-[[4-(4-methoxybenzoyl)oxy-3-nitrophenyl]methylideneamino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[4-(4-methoxybenzoyl)oxy-3-nitrophenyl]methylideneamino]benzoate
PubChem CID3946516
Molecular FormulaC26H24N2O7
Molecular Weight476.49 g/mol
Exact Mass476.16
IUPAC Namebutyl 4-[[4-(4-methoxybenzoyl)oxy-3-nitrophenyl]methylideneamino]benzoate
SMILESCCCCOC(=O)c1ccc(/N=C/c2ccc(OC(=O)c3ccc(OC)cc3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C26H24N2O7/c1-3-4-15-34-25(29)19-6-10-21(11-7-19)27-17-18-5-14-24(23(16-18)28(31)32)35-26(30)20-8-12-22(33-2)13-9-20/h5-14,16-17H,3-4,15H2,1-2H3/b27-17+
InChIKeyTVURUEASMMLWHO-WPWMEQJKSA-N
XLogP5.53
TPSA117.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.49
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[4-[[4-(4-methoxybenzoyl)oxy-3-nitrophenyl]methylideneamino]phenyl]iminomethyl]-2-nitrophenyl] 4-methoxybenzoate
CID 5036166
butyl 4-[[4-(4-methoxybenzoyl)oxyphenyl]methylideneamino]benzoate
CID 102267927
[4-[(3-methylphenyl)iminomethyl]-2-nitrophenyl] 4-methoxybenzoate
CID 1244221
dodecyl 4-[[4-[3-[4-[(4-dodecoxycarbonylphenyl)methylideneamino]benzoyl]oxy-2-nitrophenoxy]carbonylphenyl]iminomethyl]benzoate
CID 101387999
[4-[(4-methylphenyl)iminomethyl]-2-nitrophenyl] benzoate
CID 1244187
[2-(4-decoxybenzoyl)oxy-4-[(4-decoxyphenyl)iminomethyl]phenyl] 4-decoxybenzoate
CID 101016526
(4-methoxy-2-nitrophenyl) 4-butoxy-3-methoxybenzoate
CID 55340600
butyl 4-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]benzoate
CID 3682164
[4-[(Z)-[(4-hydroxybenzoyl)hydrazinylidene]methyl]-2-nitrophenyl] 4-methoxybenzoate
CID 5457609
[4-[(Z)-(benzoylhydrazinylidene)methyl]-2-nitrophenyl] 4-methoxybenzoate
CID 6261751
butyl 4-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzoate
CID 171978836
[3-[4-[(4-icosoxyphenyl)methylideneamino]benzoyl]oxy-2-nitrophenyl] 4-[(4-icosoxyphenyl)methylideneamino]benzoate
CID 101269642

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[4-(4-methoxybenzoyl)oxy-3-nitrophenyl]methylideneamino]benzoate?
The IUPAC name of butyl 4-[[4-(4-methoxybenzoyl)oxy-3-nitrophenyl]methylideneamino]benzoate (CID 3946516) is butyl 4-[[4-(4-methoxybenzoyl)oxy-3-nitrophenyl]methylideneamino]benzoate.
What is the SMILES notation for butyl 4-[[4-(4-methoxybenzoyl)oxy-3-nitrophenyl]methylideneamino]benzoate?
The canonical SMILES for butyl 4-[[4-(4-methoxybenzoyl)oxy-3-nitrophenyl]methylideneamino]benzoate is CCCCOC(=O)c1ccc(/N=C/c2ccc(OC(=O)c3ccc(OC)cc3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of butyl 4-[[4-(4-methoxybenzoyl)oxy-3-nitrophenyl]methylideneamino]benzoate?
The InChIKey is TVURUEASMMLWHO-WPWMEQJKSA-N. The full InChI is InChI=1S/C26H24N2O7/c1-3-4-15-34-25(29)19-6-10-21(11-7-19)27-17-18-5-14-24(23(16-18)28(31)32)35-26(30)20-8-12-22(33-2)13-9-20/h5-14,16-17H,3-4,15H2,1-2H3/b27-17+.
What are the key properties of butyl 4-[[4-(4-methoxybenzoyl)oxy-3-nitrophenyl]methylideneamino]benzoate?
butyl 4-[[4-(4-methoxybenzoyl)oxy-3-nitrophenyl]methylideneamino]benzoate has a molecular weight of 476.49 g/mol, XLogP of 5.53, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[4-(4-methoxybenzoyl)oxy-3-nitrophenyl]methylideneamino]benzoate is sourced from PubChem (CID 3946516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).