N-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide

C23H17ClF3N3O4 — CID 3130440

IUPACN-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NN=Cc1ccc(OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H17ClF3N3O4/c24-19-7-1-16(2-8-19)14-34-20-9-3-15(4-10-20)13-28-29-22(31)11-17-5-6-18(23(25,26)27)12-21(17)30(32)33/h1-10,12-13H,11,14H2,(H,29,31)
InChIKeyGPDFVAULDXGZSY-UHFFFAOYSA-N
MW491.85 g/mol
LogP5.54
Rot. Bonds8

About N-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide

N-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide (PubChem CID 3130440) has the molecular formula C23H17ClF3N3O4 and a molecular weight of 491.85 g/mol. Its IUPAC name is N-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
PubChem CID3130440
Molecular FormulaC23H17ClF3N3O4
Molecular Weight491.85 g/mol
Exact Mass491.09
IUPAC NameN-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NN=Cc1ccc(OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H17ClF3N3O4/c24-19-7-1-16(2-8-19)14-34-20-9-3-15(4-10-20)13-28-29-22(31)11-17-5-6-18(23(25,26)27)12-21(17)30(32)33/h1-10,12-13H,11,14H2,(H,29,31)
InChIKeyGPDFVAULDXGZSY-UHFFFAOYSA-N
XLogP5.54
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.85
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitrophenyl)acetamide
CID 21370508
2-(2,4-dinitrophenyl)-N-[(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 4298225
2-(2-nitrophenyl)-N-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]acetamide
CID 3944359
N-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
CID 3827767
4-chloro-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 4534000
N'-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 3637819
N'-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
CID 3902755
N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 6167073
N-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 3302951
N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitrophenyl)acetamide
CID 94847972
N-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-hydroxy-5-nitrobenzamide
CID 126061280
N-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-thiophen-2-ylacetamide
CID 126211026

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide (CID 3130440) is N-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide is O=C(Cc1ccc(C(F)(F)F)cc1[N+](=O)[O-])NN=Cc1ccc(OCc2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is GPDFVAULDXGZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3N3O4/c24-19-7-1-16(2-8-19)14-34-20-9-3-15(4-10-20)13-28-29-22(31)11-17-5-6-18(23(25,26)27)12-21(17)30(32)33/h1-10,12-13H,11,14H2,(H,29,31).
What are the key properties of N-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide?
N-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 491.85 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 3130440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).