N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide

C18H14ClF3N4O5 — CID 135829863

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide
SMILESO=C(CCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)N/N=C\c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C18H14ClF3N4O5/c19-13-3-1-11(18(20,21)22)8-14(13)24-16(28)5-6-17(29)25-23-9-10-7-12(26(30)31)2-4-15(10)27/h1-4,7-9,27H,5-6H2,(H,24,28)(H,25,29)/b23-9-
InChIKeyVRFKREKLXZZFDW-AQHIEDMUSA-N
MW458.78 g/mol
LogP3.84
Rot. Bonds7

About N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide (PubChem CID 135829863) has the molecular formula C18H14ClF3N4O5 and a molecular weight of 458.78 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide
PubChem CID135829863
Molecular FormulaC18H14ClF3N4O5
Molecular Weight458.78 g/mol
Exact Mass458.06
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide
SMILESO=C(CCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)N/N=C\c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C18H14ClF3N4O5/c19-13-3-1-11(18(20,21)22)8-14(13)24-16(28)5-6-17(29)25-23-9-10-7-12(26(30)31)2-4-15(10)27/h1-4,7-9,27H,5-6H2,(H,24,28)(H,25,29)/b23-9-
InChIKeyVRFKREKLXZZFDW-AQHIEDMUSA-N
XLogP3.84
TPSA133.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.78
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

N-(4-chloro-2-methylphenyl)-4-[(2E)-2-(2-hydroxy-5-nitrobenzylidene)hydrazinyl]-4-oxobutanamide
CID 135403929
4-[2-(2-hydroxy-5-nitrobenzylidene)hydrazino]-N-(2-methylphenyl)-4-oxobutanamide
CID 135425066
N-(4-Fluorophenyl)-3-{N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]hydrazinecarbonyl}propanamide
CID 135439747
N-(3-Chlorophenyl)-3-{N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]hydrazinecarbonyl}propanamide
CID 135439752
3-{N'-[(E)-(2-Hydroxy-5-nitrophenyl)methylidene]hydrazinecarbonyl}-N-(3-methylphenyl)propanamide
CID 135497966
3-{N'-[(E)-(2-Hydroxy-5-nitrophenyl)methylidene]hydrazinecarbonyl}-N-(4-methylphenyl)propanamide
CID 135497967
3-Chloro-N-(3-{N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]hydrazinecarbonyl}phenyl)benzamide
CID 135616997
N-(2,5-dimethylphenyl)-4-(2-{2-hydroxy-5-nitrobenzylidene}hydrazino)-4-oxobutanamide
CID 135418692
N-[2-Chloro-5-(trifluoromethyl)phenyl]-4-[(2Z)-2-(2,4-dihydroxybenzylidene)hydrazino]-4-oxobutanamide
CID 135899820
(E)-2-((4-chloro-2-methylphenyl)amino)-N'-(2-hydroxy-5-nitrobenzylidene)acetohydrazide
CID 86261308
2-(4-chloro-2-methylanilino)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 135750346
N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide
CID 3881340

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide (CID 135829863) is N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide is O=C(CCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)N/N=C\c1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide?
The InChIKey is VRFKREKLXZZFDW-AQHIEDMUSA-N. The full InChI is InChI=1S/C18H14ClF3N4O5/c19-13-3-1-11(18(20,21)22)8-14(13)24-16(28)5-6-17(29)25-23-9-10-7-12(26(30)31)2-4-15(10)27/h1-4,7-9,27H,5-6H2,(H,24,28)(H,25,29)/b23-9-.
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide has a molecular weight of 458.78 g/mol, XLogP of 3.84, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide is sourced from PubChem (CID 135829863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).