butyl 4-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]benzoate

C19H20N2O5 — CID 3682164

IUPACbutyl 4-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]benzoate
SMILESCCCCOC(=O)c1ccc(/N=C/c2cc(C)cc([N+](=O)[O-])c2O)cc1
InChIInChI=1S/C19H20N2O5/c1-3-4-9-26-19(23)14-5-7-16(8-6-14)20-12-15-10-13(2)11-17(18(15)22)21(24)25/h5-8,10-12,22H,3-4,9H2,1-2H3/b20-12+
InChIKeyYEWMSZAUCWNKCR-UDWIEESQSA-N
MW356.38 g/mol
LogP4.32
Rot. Bonds7

About butyl 4-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]benzoate

butyl 4-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]benzoate (PubChem CID 3682164) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is butyl 4-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]benzoate.

Molecular Properties

Compound Namebutyl 4-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]benzoate
PubChem CID3682164
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Namebutyl 4-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]benzoate
SMILESCCCCOC(=O)c1ccc(/N=C/c2cc(C)cc([N+](=O)[O-])c2O)cc1
InChIInChI=1S/C19H20N2O5/c1-3-4-9-26-19(23)14-5-7-16(8-6-14)20-12-15-10-13(2)11-17(18(15)22)21(24)25/h5-8,10-12,22H,3-4,9H2,1-2H3/b20-12+
InChIKeyYEWMSZAUCWNKCR-UDWIEESQSA-N
XLogP4.32
TPSA102.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

butyl 4-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzoate
CID 171978836
methyl 4-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]benzoate
CID 4230242
2-[(4-ethoxyphenyl)iminomethyl]-4-methyl-6-nitrophenol
CID 3590766
2-[[4-[[4-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]phenyl]methyl]phenyl]iminomethyl]-4-methyl-6-nitrophenol
CID 4248797
2-[(4-bromophenyl)iminomethyl]-4-methyl-6-nitrophenol
CID 683751
ethyl 4-[(2-hydroxy-3-iodo-5-methylphenyl)methylideneamino]benzoate
CID 4095582
butyl 4-[[4-(4-methoxybenzoyl)oxy-3-nitrophenyl]methylideneamino]benzoate
CID 3946516
[4-[(2-hydroxy-3-nitrophenyl)methylideneamino]phenyl] 4-pentoxybenzoate
CID 4197792
propyl 4-[(2-chloro-5-nitrophenyl)methylideneamino]benzoate
CID 4504807
5-[4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxypentyl 4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoate
CID 136912163
butyl 3-formyl-4-nitrobenzoate
CID 91501661
3-[4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxypropyl 4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoate
CID 136912153

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]benzoate?
The IUPAC name of butyl 4-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]benzoate (CID 3682164) is butyl 4-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]benzoate.
What is the SMILES notation for butyl 4-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]benzoate?
The canonical SMILES for butyl 4-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]benzoate is CCCCOC(=O)c1ccc(/N=C/c2cc(C)cc([N+](=O)[O-])c2O)cc1.
What is the InChIKey of butyl 4-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]benzoate?
The InChIKey is YEWMSZAUCWNKCR-UDWIEESQSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-3-4-9-26-19(23)14-5-7-16(8-6-14)20-12-15-10-13(2)11-17(18(15)22)21(24)25/h5-8,10-12,22H,3-4,9H2,1-2H3/b20-12+.
What are the key properties of butyl 4-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]benzoate?
butyl 4-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]benzoate has a molecular weight of 356.38 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]benzoate is sourced from PubChem (CID 3682164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).