N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide

C18H16F3N3O5 — CID 1120315

IUPACN-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
SMILESCCOc1cc(C=NNC(=O)Cc2ccc(C(F)(F)F)cc2[N+](=O)[O-])ccc1O
InChIInChI=1S/C18H16F3N3O5/c1-2-29-16-7-11(3-6-15(16)25)10-22-23-17(26)8-12-4-5-13(18(19,20)21)9-14(12)24(27)28/h3-7,9-10,25H,2,8H2,1H3,(H,23,26)
InChIKeyAHJKJVHRUQTHMB-UHFFFAOYSA-N
MW411.34 g/mol
LogP3.41
Rot. Bonds7

About N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide

N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide (PubChem CID 1120315) has the molecular formula C18H16F3N3O5 and a molecular weight of 411.34 g/mol. Its IUPAC name is N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
PubChem CID1120315
Molecular FormulaC18H16F3N3O5
Molecular Weight411.34 g/mol
Exact Mass411.10
IUPAC NameN-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
SMILESCCOc1cc(C=NNC(=O)Cc2ccc(C(F)(F)F)cc2[N+](=O)[O-])ccc1O
InChIInChI=1S/C18H16F3N3O5/c1-2-29-16-7-11(3-6-15(16)25)10-22-23-17(26)8-12-4-5-13(18(19,20)21)9-14(12)24(27)28/h3-7,9-10,25H,2,8H2,1H3,(H,23,26)
InChIKeyAHJKJVHRUQTHMB-UHFFFAOYSA-N
XLogP3.41
TPSA114.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.34
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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'}

Analyze N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide (CID 1120315) is N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide is CCOc1cc(C=NNC(=O)Cc2ccc(C(F)(F)F)cc2[N+](=O)[O-])ccc1O.
What is the InChIKey of N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is AHJKJVHRUQTHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O5/c1-2-29-16-7-11(3-6-15(16)25)10-22-23-17(26)8-12-4-5-13(18(19,20)21)9-14(12)24(27)28/h3-7,9-10,25H,2,8H2,1H3,(H,23,26).
What are the key properties of N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide?
N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 411.34 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 1120315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).