[4-[(2-hydroxy-3-nitrophenyl)methylideneamino]phenyl] 4-pentoxybenzoate

C25H24N2O6 — CID 4197792

IUPAC[4-[(2-hydroxy-3-nitrophenyl)methylideneamino]phenyl] 4-pentoxybenzoate
SMILESCCCCCOc1ccc(C(=O)Oc2ccc(/N=C/c3cccc([N+](=O)[O-])c3O)cc2)cc1
InChIInChI=1S/C25H24N2O6/c1-2-3-4-16-32-21-12-8-18(9-13-21)25(29)33-22-14-10-20(11-15-22)26-17-19-6-5-7-23(24(19)28)27(30)31/h5-15,17,28H,2-4,16H2,1H3/b26-17+
InChIKeySVZHPHMWHVHHTJ-YZSQISJMSA-N
MW448.48 g/mol
LogP5.84
Rot. Bonds10

About [4-[(2-hydroxy-3-nitrophenyl)methylideneamino]phenyl] 4-pentoxybenzoate

[4-[(2-hydroxy-3-nitrophenyl)methylideneamino]phenyl] 4-pentoxybenzoate (PubChem CID 4197792) has the molecular formula C25H24N2O6 and a molecular weight of 448.48 g/mol. Its IUPAC name is [4-[(2-hydroxy-3-nitrophenyl)methylideneamino]phenyl] 4-pentoxybenzoate.

Molecular Properties

Compound Name[4-[(2-hydroxy-3-nitrophenyl)methylideneamino]phenyl] 4-pentoxybenzoate
PubChem CID4197792
Molecular FormulaC25H24N2O6
Molecular Weight448.48 g/mol
Exact Mass448.16
IUPAC Name[4-[(2-hydroxy-3-nitrophenyl)methylideneamino]phenyl] 4-pentoxybenzoate
SMILESCCCCCOc1ccc(C(=O)Oc2ccc(/N=C/c3cccc([N+](=O)[O-])c3O)cc2)cc1
InChIInChI=1S/C25H24N2O6/c1-2-3-4-16-32-21-12-8-18(9-13-21)25(29)33-22-14-10-20(11-15-22)26-17-19-6-5-7-23(24(19)28)27(30)31/h5-15,17,28H,2-4,16H2,1H3/b26-17+
InChIKeySVZHPHMWHVHHTJ-YZSQISJMSA-N
XLogP5.84
TPSA111.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.48
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-[(4-ethoxyphenyl)iminomethyl]-6-nitrophenol
CID 3429052
[4-(4-dodecoxybenzoyl)oxyphenyl] 3-[[4-(4-dodecoxybenzoyl)oxyphenyl]iminomethyl]benzoate
CID 101034294
[4-(4-hexoxybenzoyl)oxy-3-[(4-nitrophenyl)iminomethyl]phenyl] 4-hexoxybenzoate
CID 102385180
[3-[4-[(4-icosoxyphenyl)methylideneamino]benzoyl]oxy-2-nitrophenyl] 4-[(4-icosoxyphenyl)methylideneamino]benzoate
CID 101269642
[4-[[4-[[4-(4-heptoxybenzoyl)oxyphenyl]iminomethyl]phenyl]methylideneamino]phenyl] 4-heptoxybenzoate
CID 102158254
[4-[4-[[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]iminomethyl]phenoxy]carbonylphenyl] 4-hexadecoxybenzoate
CID 122226106
[4-[[4-[2-[4-[[4-(4-hexoxybenzoyl)oxyphenyl]methylideneamino]phenoxy]ethoxy]phenyl]iminomethyl]phenyl] 4-hexoxybenzoate
CID 102027755
[3-hydroxy-4-[(4-hydroxyphenyl)iminomethyl]phenyl] 4-pentoxybenzoate
CID 136746703
[3-[4-[(4-tetradecoxyphenyl)iminomethyl]benzoyl]oxyphenyl] 4-[(4-hexoxyphenyl)iminomethyl]benzoate
CID 102214417
[4-[(4-nitrophenyl)diazenyl]phenyl] 4-hexoxybenzoate
CID 101394284
[3-hydroxy-4-[(4-methoxyphenyl)iminomethyl]phenyl] 4-pentoxybenzoate
CID 136834355
[3-hydroxy-4-[(4-methylphenyl)iminomethyl]phenyl] 4-heptoxybenzoate
CID 136734504

Frequently Asked Questions

What is the IUPAC name of [4-[(2-hydroxy-3-nitrophenyl)methylideneamino]phenyl] 4-pentoxybenzoate?
The IUPAC name of [4-[(2-hydroxy-3-nitrophenyl)methylideneamino]phenyl] 4-pentoxybenzoate (CID 4197792) is [4-[(2-hydroxy-3-nitrophenyl)methylideneamino]phenyl] 4-pentoxybenzoate.
What is the SMILES notation for [4-[(2-hydroxy-3-nitrophenyl)methylideneamino]phenyl] 4-pentoxybenzoate?
The canonical SMILES for [4-[(2-hydroxy-3-nitrophenyl)methylideneamino]phenyl] 4-pentoxybenzoate is CCCCCOc1ccc(C(=O)Oc2ccc(/N=C/c3cccc([N+](=O)[O-])c3O)cc2)cc1.
What is the InChIKey of [4-[(2-hydroxy-3-nitrophenyl)methylideneamino]phenyl] 4-pentoxybenzoate?
The InChIKey is SVZHPHMWHVHHTJ-YZSQISJMSA-N. The full InChI is InChI=1S/C25H24N2O6/c1-2-3-4-16-32-21-12-8-18(9-13-21)25(29)33-22-14-10-20(11-15-22)26-17-19-6-5-7-23(24(19)28)27(30)31/h5-15,17,28H,2-4,16H2,1H3/b26-17+.
What are the key properties of [4-[(2-hydroxy-3-nitrophenyl)methylideneamino]phenyl] 4-pentoxybenzoate?
[4-[(2-hydroxy-3-nitrophenyl)methylideneamino]phenyl] 4-pentoxybenzoate has a molecular weight of 448.48 g/mol, XLogP of 5.84, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-hydroxy-3-nitrophenyl)methylideneamino]phenyl] 4-pentoxybenzoate is sourced from PubChem (CID 4197792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).