N-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-nitrobenzamide

C21H16ClN3O4 — CID 3302951

IUPACN-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-nitrobenzamide
SMILESO=C(NN=Cc1ccc(OCc2ccc(Cl)cc2)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H16ClN3O4/c22-18-8-4-16(5-9-18)14-29-20-10-6-15(7-11-20)13-23-24-21(26)17-2-1-3-19(12-17)25(27)28/h1-13H,14H2,(H,24,26)
InChIKeyVBUSGICENSTTNV-UHFFFAOYSA-N
MW409.83 g/mol
LogP4.59
Rot. Bonds7

About N-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-nitrobenzamide

N-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-nitrobenzamide (PubChem CID 3302951) has the molecular formula C21H16ClN3O4 and a molecular weight of 409.83 g/mol. Its IUPAC name is N-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-nitrobenzamide
PubChem CID3302951
Molecular FormulaC21H16ClN3O4
Molecular Weight409.83 g/mol
Exact Mass409.08
IUPAC NameN-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-nitrobenzamide
SMILESO=C(NN=Cc1ccc(OCc2ccc(Cl)cc2)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H16ClN3O4/c22-18-8-4-16(5-9-18)14-29-20-10-6-15(7-11-20)13-23-24-21(26)17-2-1-3-19(12-17)25(27)28/h1-13H,14H2,(H,24,26)
InChIKeyVBUSGICENSTTNV-UHFFFAOYSA-N
XLogP4.59
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.83
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 6029635
4-chloro-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 4534000
N-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-fluorobenzamide
CID 6089080
N-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-hydroxy-5-nitrobenzamide
CID 126061280
N-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 6046963
methyl 2-[4-[[(3-nitrobenzoyl)hydrazinylidene]methyl]phenoxy]acetate
CID 3728315
N-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitrophenyl)acetamide
CID 21370508
3,4-dichloro-N-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 45055318
3-nitro-N-[(Z)-(4-pentoxyphenyl)methylideneamino]benzamide
CID 7676203
4-chloro-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 6117105
4-[(4-chlorophenyl)methoxy]-N-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 3585979
4-[(4-chlorophenyl)methoxy]-N-[(E)-(3-hydroxyphenyl)methylideneamino]benzamide
CID 51061006

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-nitrobenzamide?
The IUPAC name of N-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-nitrobenzamide (CID 3302951) is N-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-nitrobenzamide.
What is the SMILES notation for N-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-nitrobenzamide?
The canonical SMILES for N-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-nitrobenzamide is O=C(NN=Cc1ccc(OCc2ccc(Cl)cc2)cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-nitrobenzamide?
The InChIKey is VBUSGICENSTTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O4/c22-18-8-4-16(5-9-18)14-29-20-10-6-15(7-11-20)13-23-24-21(26)17-2-1-3-19(12-17)25(27)28/h1-13H,14H2,(H,24,26).
What are the key properties of N-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-nitrobenzamide?
N-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-nitrobenzamide has a molecular weight of 409.83 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-nitrobenzamide is sourced from PubChem (CID 3302951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).