N-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-4-methoxybenzamide

C22H18N4O8 — CID 40963712

IUPACN-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N/N=C\c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(OC)c2)cc1
InChIInChI=1S/C22H18N4O8/c1-32-17-7-4-15(5-8-17)22(27)24-23-13-14-3-9-20(21(11-14)33-2)34-19-10-6-16(25(28)29)12-18(19)26(30)31/h3-13H,1-2H3,(H,24,27)/b23-13-
InChIKeyZTPWCFXPAZOJRV-QRVIBDJDSA-N
MW466.41 g/mol
LogP4.08
Rot. Bonds9

About N-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-4-methoxybenzamide

N-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-4-methoxybenzamide (PubChem CID 40963712) has the molecular formula C22H18N4O8 and a molecular weight of 466.41 g/mol. Its IUPAC name is N-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-4-methoxybenzamide
PubChem CID40963712
Molecular FormulaC22H18N4O8
Molecular Weight466.41 g/mol
Exact Mass466.11
IUPAC NameN-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N/N=C\c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(OC)c2)cc1
InChIInChI=1S/C22H18N4O8/c1-32-17-7-4-15(5-8-17)22(27)24-23-13-14-3-9-20(21(11-14)33-2)34-19-10-6-16(25(28)29)12-18(19)26(30)31/h3-13H,1-2H3,(H,24,27)/b23-13-
InChIKeyZTPWCFXPAZOJRV-QRVIBDJDSA-N
XLogP4.08
TPSA155.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.41
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

3-bromo-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]benzamide
CID 71951551
N-[(4-methoxy-3-nitrophenyl)methylideneamino]-4-nitrobenzamide
CID 2245175
N-[(3,4-dimethoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 771719
N-[(E)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126317827
2-(3,4-dimethylphenoxy)-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]acetamide
CID 71950693
N-[(E)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126320693
N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide
CID 3381074
N'-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 4520832
4-methoxy-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide
CID 5403791
1-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-3-ethylthiourea
CID 126375833
4-fluoro-N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]benzamide
CID 98090583
1-[4-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]phenyl]ethanone
CID 5073272

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-4-methoxybenzamide?
The IUPAC name of N-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-4-methoxybenzamide (CID 40963712) is N-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-4-methoxybenzamide.
What is the SMILES notation for N-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-4-methoxybenzamide?
The canonical SMILES for N-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-4-methoxybenzamide is COc1ccc(C(=O)N/N=C\c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(OC)c2)cc1.
What is the InChIKey of N-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-4-methoxybenzamide?
The InChIKey is ZTPWCFXPAZOJRV-QRVIBDJDSA-N. The full InChI is InChI=1S/C22H18N4O8/c1-32-17-7-4-15(5-8-17)22(27)24-23-13-14-3-9-20(21(11-14)33-2)34-19-10-6-16(25(28)29)12-18(19)26(30)31/h3-13H,1-2H3,(H,24,27)/b23-13-.
What are the key properties of N-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-4-methoxybenzamide?
N-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-4-methoxybenzamide has a molecular weight of 466.41 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-4-methoxybenzamide is sourced from PubChem (CID 40963712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).