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

C18H17ClN2O5 — CID 171978836

IUPACbutyl 4-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzoate
SMILESCCCCOC(=O)c1ccc(/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)cc1
InChIInChI=1S/C18H17ClN2O5/c1-2-3-8-26-18(23)12-4-6-15(7-5-12)20-11-13-9-14(19)10-16(17(13)22)21(24)25/h4-7,9-11,22H,2-3,8H2,1H3/b20-11+
InChIKeyIQSSJUBOWQIULZ-RGVLZGJSSA-N
MW376.80 g/mol
LogP4.66
Rot. Bonds7

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

butyl 4-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzoate (PubChem CID 171978836) has the molecular formula C18H17ClN2O5 and a molecular weight of 376.80 g/mol. Its IUPAC name is butyl 4-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzoate.

Molecular Properties

Compound Namebutyl 4-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzoate
PubChem CID171978836
Molecular FormulaC18H17ClN2O5
Molecular Weight376.80 g/mol
Exact Mass376.08
IUPAC Namebutyl 4-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzoate
SMILESCCCCOC(=O)c1ccc(/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)cc1
InChIInChI=1S/C18H17ClN2O5/c1-2-3-8-26-18(23)12-4-6-15(7-5-12)20-11-13-9-14(19)10-16(17(13)22)21(24)25/h4-7,9-11,22H,2-3,8H2,1H3/b20-11+
InChIKeyIQSSJUBOWQIULZ-RGVLZGJSSA-N
XLogP4.66
TPSA102.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.80
LogP ≤ 54.66
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-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]benzoate
CID 3682164
4-chloro-2-[(4-methoxyphenyl)iminomethyl]-6-nitrophenol
CID 135595071
dimethyl 5-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzene-1,3-dicarboxylate
CID 135595460
propyl 4-[(2-chloro-5-nitrophenyl)methylideneamino]benzoate
CID 4504807
4-chloro-2-[(3-ethylphenyl)iminomethyl]-6-nitrophenol
CID 135595533
butyl 4-[[4-(4-methoxybenzoyl)oxy-3-nitrophenyl]methylideneamino]benzoate
CID 3946516
3-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-N,N-diethylbenzamide
CID 135758045
methyl 4-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]benzoate
CID 4230242
[4-[(2-hydroxy-3-nitrophenyl)methylideneamino]phenyl] 4-pentoxybenzoate
CID 4197792
4-chloro-2-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]iminomethyl]-6-nitrophenol
CID 135774266
5-[4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoyl]oxypentyl 4-[(4-dodecoxy-2-hydroxyphenyl)methylideneamino]benzoate
CID 136912163
1-[4-[4-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]piperazin-1-yl]propan-1-one
CID 3695765

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzoate?
The IUPAC name of butyl 4-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzoate (CID 171978836) is butyl 4-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzoate.
What is the SMILES notation for butyl 4-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzoate?
The canonical SMILES for butyl 4-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzoate is CCCCOC(=O)c1ccc(/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)cc1.
What is the InChIKey of butyl 4-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzoate?
The InChIKey is IQSSJUBOWQIULZ-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H17ClN2O5/c1-2-3-8-26-18(23)12-4-6-15(7-5-12)20-11-13-9-14(19)10-16(17(13)22)21(24)25/h4-7,9-11,22H,2-3,8H2,1H3/b20-11+.
What are the key properties of butyl 4-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzoate?
butyl 4-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzoate has a molecular weight of 376.80 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzoate is sourced from PubChem (CID 171978836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).