N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide

C17H14F3N3O5 — CID 3370008

IUPACN-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide
SMILESCOc1cc([N+](=O)[O-])cc(C=NNC(=O)Cc2cccc(C(F)(F)F)c2)c1O
InChIInChI=1S/C17H14F3N3O5/c1-28-14-8-13(23(26)27)7-11(16(14)25)9-21-22-15(24)6-10-3-2-4-12(5-10)17(18,19)20/h2-5,7-9,25H,6H2,1H3,(H,22,24)
InChIKeyCHOFFLOOKVDRCV-UHFFFAOYSA-N
MW397.31 g/mol
LogP3.02
Rot. Bonds6

About N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide

N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 3370008) has the molecular formula C17H14F3N3O5 and a molecular weight of 397.31 g/mol. Its IUPAC name is N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID3370008
Molecular FormulaC17H14F3N3O5
Molecular Weight397.31 g/mol
Exact Mass397.09
IUPAC NameN-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide
SMILESCOc1cc([N+](=O)[O-])cc(C=NNC(=O)Cc2cccc(C(F)(F)F)c2)c1O
InChIInChI=1S/C17H14F3N3O5/c1-28-14-8-13(23(26)27)7-11(16(14)25)9-21-22-15(24)6-10-3-2-4-12(5-10)17(18,19)20/h2-5,7-9,25H,6H2,1H3,(H,22,24)
InChIKeyCHOFFLOOKVDRCV-UHFFFAOYSA-N
XLogP3.02
TPSA114.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.31
LogP ≤ 53.02
H-Bond Donors ≤ 52
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-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide (CID 3370008) is N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide is COc1cc([N+](=O)[O-])cc(C=NNC(=O)Cc2cccc(C(F)(F)F)c2)c1O.
What is the InChIKey of N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is CHOFFLOOKVDRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O5/c1-28-14-8-13(23(26)27)7-11(16(14)25)9-21-22-15(24)6-10-3-2-4-12(5-10)17(18,19)20/h2-5,7-9,25H,6H2,1H3,(H,22,24).
What are the key properties of N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide?
N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 397.31 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 3370008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).