N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-nitroaniline

C22H20FN3O4 — CID 96867531

IUPACN-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-nitroaniline
SMILESCCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C22H20FN3O4/c1-2-29-22-13-17(14-24-25-19-8-10-20(11-9-19)26(27)28)5-12-21(22)30-15-16-3-6-18(23)7-4-16/h3-14,25H,2,15H2,1H3/b24-14+
InChIKeyFFPQPZUYZCJVHO-ZVHZXABRSA-N
MW409.42 g/mol
LogP5.16
Rot. Bonds9

About N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-nitroaniline

N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-nitroaniline (PubChem CID 96867531) has the molecular formula C22H20FN3O4 and a molecular weight of 409.42 g/mol. Its IUPAC name is N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-nitroaniline.

Molecular Properties

Compound NameN-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-nitroaniline
PubChem CID96867531
Molecular FormulaC22H20FN3O4
Molecular Weight409.42 g/mol
Exact Mass409.14
IUPAC NameN-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-nitroaniline
SMILESCCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C22H20FN3O4/c1-2-29-22-13-17(14-24-25-19-8-10-20(11-9-19)26(27)28)5-12-21(22)30-15-16-3-6-18(23)7-4-16/h3-14,25H,2,15H2,1H3/b24-14+
InChIKeyFFPQPZUYZCJVHO-ZVHZXABRSA-N
XLogP5.16
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.42
LogP ≤ 55.16
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-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-4-nitroaniline
CID 139068939
N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126329395
N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]pyridine-4-carboxamide
CID 139070788
1-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-N-(4-ethylphenyl)methanimine
CID 126205917
N-[(E)-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-nitroaniline
CID 96884118
N-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 110506601
N-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4-nitroaniline
CID 110842100
N'-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide
CID 4527998
N-[3-[2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-oxopropyl]-2-fluorobenzamide
CID 4571378
N-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-hydroxy-5-nitrobenzamide
CID 3367862
N'-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-N-phenylbutanediamide
CID 5206383
4-fluoro-N-[(E)-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]aniline
CID 110506224

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-nitroaniline?
The IUPAC name of N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-nitroaniline (CID 96867531) is N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-nitroaniline.
What is the SMILES notation for N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-nitroaniline?
The canonical SMILES for N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-nitroaniline is CCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2)ccc1OCc1ccc(F)cc1.
What is the InChIKey of N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-nitroaniline?
The InChIKey is FFPQPZUYZCJVHO-ZVHZXABRSA-N. The full InChI is InChI=1S/C22H20FN3O4/c1-2-29-22-13-17(14-24-25-19-8-10-20(11-9-19)26(27)28)5-12-21(22)30-15-16-3-6-18(23)7-4-16/h3-14,25H,2,15H2,1H3/b24-14+.
What are the key properties of N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-nitroaniline?
N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-nitroaniline has a molecular weight of 409.42 g/mol, XLogP of 5.16, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-nitroaniline is sourced from PubChem (CID 96867531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).