N-[(Z)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2-hydroxy-4-methoxybenzamide

C21H16N4O8 — CID 126396318

IUPACN-[(Z)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2-hydroxy-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N/N=C\c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)c(O)c1
InChIInChI=1S/C21H16N4O8/c1-32-16-7-8-17(19(26)11-16)21(27)23-22-12-13-2-5-15(6-3-13)33-20-9-4-14(24(28)29)10-18(20)25(30)31/h2-12,26H,1H3,(H,23,27)/b22-12-
InChIKeyLGSYXESXESDSNS-UUYOSTAYSA-N
MW452.38 g/mol
LogP3.77
Rot. Bonds8

About N-[(Z)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2-hydroxy-4-methoxybenzamide

N-[(Z)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2-hydroxy-4-methoxybenzamide (PubChem CID 126396318) has the molecular formula C21H16N4O8 and a molecular weight of 452.38 g/mol. Its IUPAC name is N-[(Z)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2-hydroxy-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(Z)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2-hydroxy-4-methoxybenzamide
PubChem CID126396318
Molecular FormulaC21H16N4O8
Molecular Weight452.38 g/mol
Exact Mass452.10
IUPAC NameN-[(Z)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2-hydroxy-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N/N=C\c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)c(O)c1
InChIInChI=1S/C21H16N4O8/c1-32-16-7-8-17(19(26)11-16)21(27)23-22-12-13-2-5-15(6-3-13)33-20-9-4-14(24(28)29)10-18(20)25(30)31/h2-12,26H,1H3,(H,23,27)/b22-12-
InChIKeyLGSYXESXESDSNS-UUYOSTAYSA-N
XLogP3.77
TPSA166.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.38
LogP ≤ 53.77
H-Bond Donors ≤ 52
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

N-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-4-methoxybenzamide
CID 40963712
N-[(E)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126317827
N-[(E)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126320693
N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-2,4-dimethoxybenzamide
CID 135606424
N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-2-hydroxy-4-methoxybenzamide
CID 137156041
N-[(Z)-benzylideneamino]-2-hydroxy-4-methoxybenzamide
CID 126396389
N-[(Z)-(4-ethoxyphenyl)methylideneamino]-2-methoxy-5-nitrobenzamide
CID 126186109
2-hydroxy-4-methoxy-N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 126396561
2-(2,4-dimethylphenyl)-N-[(E)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]acetamide
CID 99944561
N-[(Z)-[4-(4-chloro-2-nitrophenoxy)phenyl]methylideneamino]-2-methylfuran-3-carboxamide
CID 9359465
2-chloro-N-[(Z)-[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-4-methylbenzamide
CID 41339746
N-[(Z)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-2-hydroxy-4-methoxybenzamide
CID 126397426

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2-hydroxy-4-methoxybenzamide?
The IUPAC name of N-[(Z)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2-hydroxy-4-methoxybenzamide (CID 126396318) is N-[(Z)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2-hydroxy-4-methoxybenzamide.
What is the SMILES notation for N-[(Z)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2-hydroxy-4-methoxybenzamide?
The canonical SMILES for N-[(Z)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2-hydroxy-4-methoxybenzamide is COc1ccc(C(=O)N/N=C\c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)c(O)c1.
What is the InChIKey of N-[(Z)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2-hydroxy-4-methoxybenzamide?
The InChIKey is LGSYXESXESDSNS-UUYOSTAYSA-N. The full InChI is InChI=1S/C21H16N4O8/c1-32-16-7-8-17(19(26)11-16)21(27)23-22-12-13-2-5-15(6-3-13)33-20-9-4-14(24(28)29)10-18(20)25(30)31/h2-12,26H,1H3,(H,23,27)/b22-12-.
What are the key properties of N-[(Z)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2-hydroxy-4-methoxybenzamide?
N-[(Z)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2-hydroxy-4-methoxybenzamide has a molecular weight of 452.38 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-(2,4-dinitrophenoxy)phenyl]methylideneamino]-2-hydroxy-4-methoxybenzamide is sourced from PubChem (CID 126396318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).