4-butoxy-2-[2-[(5-butoxy-2-hydroxy-3-nitrophenyl)methylideneamino]ethyliminomethyl]-6-nitrophenol

C24H30N4O8 — CID 136915224

IUPAC4-butoxy-2-[2-[(5-butoxy-2-hydroxy-3-nitrophenyl)methylideneamino]ethyliminomethyl]-6-nitrophenol
SMILESCCCCOc1cc(/C=N/CC/N=C/c2cc(OCCCC)cc([N+](=O)[O-])c2O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C24H30N4O8/c1-3-5-9-35-19-11-17(23(29)21(13-19)27(31)32)15-25-7-8-26-16-18-12-20(36-10-6-4-2)14-22(24(18)30)28(33)34/h11-16,29-30H,3-10H2,1-2H3/b25-15+,26-16+
InChIKeyJUARWIZIALKJNG-RYQLWAFASA-N
MW502.52 g/mol
LogP4.81
Rot. Bonds15

About 4-butoxy-2-[2-[(5-butoxy-2-hydroxy-3-nitrophenyl)methylideneamino]ethyliminomethyl]-6-nitrophenol

4-butoxy-2-[2-[(5-butoxy-2-hydroxy-3-nitrophenyl)methylideneamino]ethyliminomethyl]-6-nitrophenol (PubChem CID 136915224) has the molecular formula C24H30N4O8 and a molecular weight of 502.52 g/mol. Its IUPAC name is 4-butoxy-2-[2-[(5-butoxy-2-hydroxy-3-nitrophenyl)methylideneamino]ethyliminomethyl]-6-nitrophenol.

Molecular Properties

Compound Name4-butoxy-2-[2-[(5-butoxy-2-hydroxy-3-nitrophenyl)methylideneamino]ethyliminomethyl]-6-nitrophenol
PubChem CID136915224
Molecular FormulaC24H30N4O8
Molecular Weight502.52 g/mol
Exact Mass502.21
IUPAC Name4-butoxy-2-[2-[(5-butoxy-2-hydroxy-3-nitrophenyl)methylideneamino]ethyliminomethyl]-6-nitrophenol
SMILESCCCCOc1cc(/C=N/CC/N=C/c2cc(OCCCC)cc([N+](=O)[O-])c2O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C24H30N4O8/c1-3-5-9-35-19-11-17(23(29)21(13-19)27(31)32)15-25-7-8-26-16-18-12-20(36-10-6-4-2)14-22(24(18)30)28(33)34/h11-16,29-30H,3-10H2,1-2H3/b25-15+,26-16+
InChIKeyJUARWIZIALKJNG-RYQLWAFASA-N
XLogP4.81
TPSA169.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.52
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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'}

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Related Compounds

4-hydroxy-3-nitro-5-(propyliminomethyl)benzenesulfonic acid
CID 136864442
4-chloro-2-(3-methoxypropyliminomethyl)-6-nitrophenol
CID 135595139
2-[2-[(2-hydroxy-5-icosoxyphenyl)methylideneamino]ethyliminomethyl]-4-icosoxyphenol
CID 136723269
2-nitro-6-(propyliminomethyl)phenol
CID 136693324
N-(4-butoxy-2-nitrophenyl)formamide
CID 58958317
2-[(4-ethoxyphenyl)iminomethyl]-4-methyl-6-nitrophenol
CID 3590766
butyl 4-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]benzoate
CID 3682164
butyl 4-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzoate
CID 171978836
4-chloro-2-[2-[4-(difluoromethoxy)phenyl]ethyliminomethyl]-6-nitrophenol
CID 135818048
5-nonadecoxy-2-(octadecyliminomethyl)phenol
CID 136694995
2-[10-[(2-hydroxy-4-octadecoxyphenyl)methylideneamino]decyliminomethyl]-5-octadecoxyphenol
CID 136826625
5-hexoxy-2-(hexyliminomethyl)phenol
CID 136673235

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-2-[2-[(5-butoxy-2-hydroxy-3-nitrophenyl)methylideneamino]ethyliminomethyl]-6-nitrophenol?
The IUPAC name of 4-butoxy-2-[2-[(5-butoxy-2-hydroxy-3-nitrophenyl)methylideneamino]ethyliminomethyl]-6-nitrophenol (CID 136915224) is 4-butoxy-2-[2-[(5-butoxy-2-hydroxy-3-nitrophenyl)methylideneamino]ethyliminomethyl]-6-nitrophenol.
What is the SMILES notation for 4-butoxy-2-[2-[(5-butoxy-2-hydroxy-3-nitrophenyl)methylideneamino]ethyliminomethyl]-6-nitrophenol?
The canonical SMILES for 4-butoxy-2-[2-[(5-butoxy-2-hydroxy-3-nitrophenyl)methylideneamino]ethyliminomethyl]-6-nitrophenol is CCCCOc1cc(/C=N/CC/N=C/c2cc(OCCCC)cc([N+](=O)[O-])c2O)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-butoxy-2-[2-[(5-butoxy-2-hydroxy-3-nitrophenyl)methylideneamino]ethyliminomethyl]-6-nitrophenol?
The InChIKey is JUARWIZIALKJNG-RYQLWAFASA-N. The full InChI is InChI=1S/C24H30N4O8/c1-3-5-9-35-19-11-17(23(29)21(13-19)27(31)32)15-25-7-8-26-16-18-12-20(36-10-6-4-2)14-22(24(18)30)28(33)34/h11-16,29-30H,3-10H2,1-2H3/b25-15+,26-16+.
What are the key properties of 4-butoxy-2-[2-[(5-butoxy-2-hydroxy-3-nitrophenyl)methylideneamino]ethyliminomethyl]-6-nitrophenol?
4-butoxy-2-[2-[(5-butoxy-2-hydroxy-3-nitrophenyl)methylideneamino]ethyliminomethyl]-6-nitrophenol has a molecular weight of 502.52 g/mol, XLogP of 4.81, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-2-[2-[(5-butoxy-2-hydroxy-3-nitrophenyl)methylideneamino]ethyliminomethyl]-6-nitrophenol is sourced from PubChem (CID 136915224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).