N-[(E)-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]methylideneamino]-2,4-dinitroaniline

C23H26N4O5 — CID 171976349

IUPACN-[(E)-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]methylideneamino]-2,4-dinitroaniline
SMILESCC(C)=CCC/C(C)=C/COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C23H26N4O5/c1-17(2)5-4-6-18(3)13-14-32-21-10-7-19(8-11-21)16-24-25-22-12-9-20(26(28)29)15-23(22)27(30)31/h5,7-13,15-16,25H,4,6,14H2,1-3H3/b18-13+,24-16+
InChIKeyIUXPTUXUVKLJNP-JCFMHDEVSA-N
MW438.48 g/mol
LogP6.02
Rot. Bonds11

About N-[(E)-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]methylideneamino]-2,4-dinitroaniline

N-[(E)-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]methylideneamino]-2,4-dinitroaniline (PubChem CID 171976349) has the molecular formula C23H26N4O5 and a molecular weight of 438.48 g/mol. Its IUPAC name is N-[(E)-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]methylideneamino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(E)-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]methylideneamino]-2,4-dinitroaniline
PubChem CID171976349
Molecular FormulaC23H26N4O5
Molecular Weight438.48 g/mol
Exact Mass438.19
IUPAC NameN-[(E)-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]methylideneamino]-2,4-dinitroaniline
SMILESCC(C)=CCC/C(C)=C/COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C23H26N4O5/c1-17(2)5-4-6-18(3)13-14-32-21-10-7-19(8-11-21)16-24-25-22-12-9-20(26(28)29)15-23(22)27(30)31/h5,7-13,15-16,25H,4,6,14H2,1-3H3/b18-13+,24-16+
InChIKeyIUXPTUXUVKLJNP-JCFMHDEVSA-N
XLogP6.02
TPSA119.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.48
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

2-[4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 21370898
4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenol
CID 135442992
2-[4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126013868
methyl N-[4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenyl]carbamate
CID 18531970
N-[(4-bromophenyl)methylideneamino]-2,4-dinitroaniline
CID 632518
2-[4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
CID 126015283
[4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 94844462
4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-ethoxyphenol
CID 3280736
4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-ethoxyphenol
CID 136671550
N-[[4-(diethylamino)phenyl]methylideneamino]-2,4-dinitroaniline
CID 3089334
N-[(E)-[(Z)-3-methylpent-2-enylidene]amino]-2,4-dinitroaniline
CID 21233701
4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,6-dimethoxyphenol
CID 3525992

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]methylideneamino]-2,4-dinitroaniline?
The IUPAC name of N-[(E)-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]methylideneamino]-2,4-dinitroaniline (CID 171976349) is N-[(E)-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]methylideneamino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(E)-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]methylideneamino]-2,4-dinitroaniline?
The canonical SMILES for N-[(E)-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]methylideneamino]-2,4-dinitroaniline is CC(C)=CCC/C(C)=C/COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[(E)-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]methylideneamino]-2,4-dinitroaniline?
The InChIKey is IUXPTUXUVKLJNP-JCFMHDEVSA-N. The full InChI is InChI=1S/C23H26N4O5/c1-17(2)5-4-6-18(3)13-14-32-21-10-7-19(8-11-21)16-24-25-22-12-9-20(26(28)29)15-23(22)27(30)31/h5,7-13,15-16,25H,4,6,14H2,1-3H3/b18-13+,24-16+.
What are the key properties of N-[(E)-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]methylideneamino]-2,4-dinitroaniline?
N-[(E)-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]methylideneamino]-2,4-dinitroaniline has a molecular weight of 438.48 g/mol, XLogP of 6.02, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]methylideneamino]-2,4-dinitroaniline is sourced from PubChem (CID 171976349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).