N-[(E)-[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide

C23H16Cl2N4O4 — CID 124552236

IUPACN-[(E)-[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
SMILESN#Cc1ccccc1COc1c(Cl)cc(/C=N/NC(=O)Cc2ccccc2[N+](=O)[O-])cc1Cl
InChIInChI=1S/C23H16Cl2N4O4/c24-19-9-15(10-20(25)23(19)33-14-18-7-2-1-6-17(18)12-26)13-27-28-22(30)11-16-5-3-4-8-21(16)29(31)32/h1-10,13H,11,14H2,(H,28,30)/b27-13+
InChIKeyAOXGTTAPLHDGIX-UVHMKAGCSA-N
MW483.31 g/mol
LogP5.05
Rot. Bonds8

About N-[(E)-[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide

N-[(E)-[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide (PubChem CID 124552236) has the molecular formula C23H16Cl2N4O4 and a molecular weight of 483.31 g/mol. Its IUPAC name is N-[(E)-[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-[(E)-[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
PubChem CID124552236
Molecular FormulaC23H16Cl2N4O4
Molecular Weight483.31 g/mol
Exact Mass482.05
IUPAC NameN-[(E)-[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
SMILESN#Cc1ccccc1COc1c(Cl)cc(/C=N/NC(=O)Cc2ccccc2[N+](=O)[O-])cc1Cl
InChIInChI=1S/C23H16Cl2N4O4/c24-19-9-15(10-20(25)23(19)33-14-18-7-2-1-6-17(18)12-26)13-27-28-22(30)11-16-5-3-4-8-21(16)29(31)32/h1-10,13H,11,14H2,(H,28,30)/b27-13+
InChIKeyAOXGTTAPLHDGIX-UVHMKAGCSA-N
XLogP5.05
TPSA117.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.31
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 3955282
N-[(3,5-dichloro-4-phenylmethoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 4642031
N-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 3317962
N-[(E)-[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 126378521
N-[(E)-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 126375692
N-[(E)-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 126378589
N-[(E)-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 124551902
N-[(E)-(3-bromo-5-chloro-4-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 124549000
N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 3433096
N-[(E)-[3,5-diiodo-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 126376475
N-[(2-chlorophenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 4291716
N-[(E)-[3-chloro-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 126378612

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide?
The IUPAC name of N-[(E)-[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide (CID 124552236) is N-[(E)-[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide.
What is the SMILES notation for N-[(E)-[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide?
The canonical SMILES for N-[(E)-[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide is N#Cc1ccccc1COc1c(Cl)cc(/C=N/NC(=O)Cc2ccccc2[N+](=O)[O-])cc1Cl.
What is the InChIKey of N-[(E)-[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide?
The InChIKey is AOXGTTAPLHDGIX-UVHMKAGCSA-N. The full InChI is InChI=1S/C23H16Cl2N4O4/c24-19-9-15(10-20(25)23(19)33-14-18-7-2-1-6-17(18)12-26)13-27-28-22(30)11-16-5-3-4-8-21(16)29(31)32/h1-10,13H,11,14H2,(H,28,30)/b27-13+.
What are the key properties of N-[(E)-[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide?
N-[(E)-[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide has a molecular weight of 483.31 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide is sourced from PubChem (CID 124552236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).