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

C18H14ClF3N4O5 — CID 3881340

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide
SMILESO=C(CCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)NN=Cc1cc([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)
InChIKeyVRFKREKLXZZFDW-UHFFFAOYSA-N
MW458.78 g/mol
LogP3.84
Rot. Bonds7

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

N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide (PubChem CID 3881340) 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'-[(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide
PubChem CID3881340
Molecular FormulaC18H14ClF3N4O5
Molecular Weight458.78 g/mol
Exact Mass458.06
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide
SMILESO=C(CCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)NN=Cc1cc([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)
InChIKeyVRFKREKLXZZFDW-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide (CID 3881340) is N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide is O=C(CCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)NN=Cc1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide?
The InChIKey is VRFKREKLXZZFDW-UHFFFAOYSA-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).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(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'-[(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide is sourced from PubChem (CID 3881340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).