N-[(E)-[1-(4-methoxyphenyl)-2-phenylethylidene]amino]-3,4-dinitroaniline

C21H18N4O5 — CID 54604199

IUPACN-[(E)-[1-(4-methoxyphenyl)-2-phenylethylidene]amino]-3,4-dinitroaniline
SMILESCOc1ccc(/C(Cc2ccccc2)=N/Nc2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H18N4O5/c1-30-18-10-7-16(8-11-18)19(13-15-5-3-2-4-6-15)23-22-17-9-12-20(24(26)27)21(14-17)25(28)29/h2-12,14,22H,13H2,1H3/b23-19+
InChIKeyVZYZULZIZGSACO-FCDQGJHFSA-N
MW406.40 g/mol
LogP4.57
Rot. Bonds8

About N-[(E)-[1-(4-methoxyphenyl)-2-phenylethylidene]amino]-3,4-dinitroaniline

N-[(E)-[1-(4-methoxyphenyl)-2-phenylethylidene]amino]-3,4-dinitroaniline (PubChem CID 54604199) has the molecular formula C21H18N4O5 and a molecular weight of 406.40 g/mol. Its IUPAC name is N-[(E)-[1-(4-methoxyphenyl)-2-phenylethylidene]amino]-3,4-dinitroaniline.

Molecular Properties

Compound NameN-[(E)-[1-(4-methoxyphenyl)-2-phenylethylidene]amino]-3,4-dinitroaniline
PubChem CID54604199
Molecular FormulaC21H18N4O5
Molecular Weight406.40 g/mol
Exact Mass406.13
IUPAC NameN-[(E)-[1-(4-methoxyphenyl)-2-phenylethylidene]amino]-3,4-dinitroaniline
SMILESCOc1ccc(/C(Cc2ccccc2)=N/Nc2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H18N4O5/c1-30-18-10-7-16(8-11-18)19(13-15-5-3-2-4-6-15)23-22-17-9-12-20(24(26)27)21(14-17)25(28)29/h2-12,14,22H,13H2,1H3/b23-19+
InChIKeyVZYZULZIZGSACO-FCDQGJHFSA-N
XLogP4.57
TPSA119.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Sivifene
CID 3089902
4-{(1E)-1-[2-(2,4-dinitrophenyl)hydrazinylidene]propyl}phenol
CID 135642212
N-[1-(2,3-dimethoxyphenyl)ethylideneamino]-2,4-dinitroaniline
CID 300178
[2,2-Bis(4-methoxyphenyl)-1-azavinyl](2,4-dinitrophenyl)amine
CID 4688616
2,4-dinitro-N-(xanthen-9-ylideneamino)aniline
CID 11036173
Benzophenone, 4-hydroxy-, (2,4-dinitrophenyl)hydrazone, (E)-
CID 135437145
2,2'-Dihydroxybenzophenone-2,4-dinitrophenylhydrazone
CID 135509444
2-[N-(2,4-dinitroanilino)-C-(2-hydroxy-4-methoxyphenyl)carbonimidoyl]-5-methoxyphenol
CID 135509463
2-[5-[N-[2,6-dinitro-4-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]-2-methoxyphenyl]acetonitrile
CID 2803905
2-[5-[(Z)-N-[2,6-dinitro-4-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]-2-methoxyphenyl]acetonitrile
CID 5713673
N-[(3,6-dimethoxyxanthen-9-ylidene)amino]-2,4-dinitroaniline
CID 11743723
[4-[N-(2,4-dinitroanilino)-C-(4-methylsulfonyloxyphenyl)carbonimidoyl]phenyl] methanesulfonate
CID 44342524

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-(4-methoxyphenyl)-2-phenylethylidene]amino]-3,4-dinitroaniline?
The IUPAC name of N-[(E)-[1-(4-methoxyphenyl)-2-phenylethylidene]amino]-3,4-dinitroaniline (CID 54604199) is N-[(E)-[1-(4-methoxyphenyl)-2-phenylethylidene]amino]-3,4-dinitroaniline.
What is the SMILES notation for N-[(E)-[1-(4-methoxyphenyl)-2-phenylethylidene]amino]-3,4-dinitroaniline?
The canonical SMILES for N-[(E)-[1-(4-methoxyphenyl)-2-phenylethylidene]amino]-3,4-dinitroaniline is COc1ccc(/C(Cc2ccccc2)=N/Nc2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[(E)-[1-(4-methoxyphenyl)-2-phenylethylidene]amino]-3,4-dinitroaniline?
The InChIKey is VZYZULZIZGSACO-FCDQGJHFSA-N. The full InChI is InChI=1S/C21H18N4O5/c1-30-18-10-7-16(8-11-18)19(13-15-5-3-2-4-6-15)23-22-17-9-12-20(24(26)27)21(14-17)25(28)29/h2-12,14,22H,13H2,1H3/b23-19+.
What are the key properties of N-[(E)-[1-(4-methoxyphenyl)-2-phenylethylidene]amino]-3,4-dinitroaniline?
N-[(E)-[1-(4-methoxyphenyl)-2-phenylethylidene]amino]-3,4-dinitroaniline has a molecular weight of 406.40 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-(4-methoxyphenyl)-2-phenylethylidene]amino]-3,4-dinitroaniline is sourced from PubChem (CID 54604199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).