N-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-3-(trifluoromethyl)aniline

C23H20F3N3O4 — CID 110841633

IUPACN-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-3-(trifluoromethyl)aniline
SMILESCOc1cc(C=NNc2cccc(C(F)(F)F)c2)cc([N+](=O)[O-])c1OCc1ccc(C)cc1
InChIInChI=1S/C23H20F3N3O4/c1-15-6-8-16(9-7-15)14-33-22-20(29(30)31)10-17(11-21(22)32-2)13-27-28-19-5-3-4-18(12-19)23(24,25)26/h3-13,28H,14H2,1-2H3
InChIKeyODEHRQPJWWTFNT-UHFFFAOYSA-N
MW459.42 g/mol
LogP5.96
Rot. Bonds8

About N-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-3-(trifluoromethyl)aniline

N-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-3-(trifluoromethyl)aniline (PubChem CID 110841633) has the molecular formula C23H20F3N3O4 and a molecular weight of 459.42 g/mol. Its IUPAC name is N-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-3-(trifluoromethyl)aniline
PubChem CID110841633
Molecular FormulaC23H20F3N3O4
Molecular Weight459.42 g/mol
Exact Mass459.14
IUPAC NameN-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-3-(trifluoromethyl)aniline
SMILESCOc1cc(C=NNc2cccc(C(F)(F)F)c2)cc([N+](=O)[O-])c1OCc1ccc(C)cc1
InChIInChI=1S/C23H20F3N3O4/c1-15-6-8-16(9-7-15)14-33-22-20(29(30)31)10-17(11-21(22)32-2)13-27-28-19-5-3-4-18(12-19)23(24,25)26/h3-13,28H,14H2,1-2H3
InChIKeyODEHRQPJWWTFNT-UHFFFAOYSA-N
XLogP5.96
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.42
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 110841922
4-methoxy-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]aniline
CID 110508966
4-chloro-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]aniline
CID 110506111
N-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylideneamino]-3-(trifluoromethyl)aniline
CID 110841650
N-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline
CID 110841639
N-[(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 110841928
N-[(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 110841926
N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-1H-benzimidazol-2-amine
CID 110514842
N-[(Z)-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126111143
N-[(Z)-[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126108512
N-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-nitroaniline
CID 110842185
N-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methylaniline
CID 110505489

Frequently Asked Questions

What is the IUPAC name of N-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-3-(trifluoromethyl)aniline?
The IUPAC name of N-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-3-(trifluoromethyl)aniline (CID 110841633) is N-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-3-(trifluoromethyl)aniline?
The canonical SMILES for N-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-3-(trifluoromethyl)aniline is COc1cc(C=NNc2cccc(C(F)(F)F)c2)cc([N+](=O)[O-])c1OCc1ccc(C)cc1.
What is the InChIKey of N-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-3-(trifluoromethyl)aniline?
The InChIKey is ODEHRQPJWWTFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O4/c1-15-6-8-16(9-7-15)14-33-22-20(29(30)31)10-17(11-21(22)32-2)13-27-28-19-5-3-4-18(12-19)23(24,25)26/h3-13,28H,14H2,1-2H3.
What are the key properties of N-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-3-(trifluoromethyl)aniline?
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-3-(trifluoromethyl)aniline has a molecular weight of 459.42 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 110841633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).