N-[(E)-(2-chloro-4-nonoxyphenyl)methylideneamino]-4-nitrobenzamide

C23H28ClN3O4 — CID 110506613

IUPACN-[(E)-(2-chloro-4-nonoxyphenyl)methylideneamino]-4-nitrobenzamide
SMILESCCCCCCCCCOc1ccc(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)c(Cl)c1
InChIInChI=1S/C23H28ClN3O4/c1-2-3-4-5-6-7-8-15-31-21-14-11-19(22(24)16-21)17-25-26-23(28)18-9-12-20(13-10-18)27(29)30/h9-14,16-17H,2-8,15H2,1H3,(H,26,28)/b25-17+
InChIKeyBKAGWAWETYMYCF-KOEQRZSOSA-N
MW445.95 g/mol
LogP6.14
Rot. Bonds13

About N-[(E)-(2-chloro-4-nonoxyphenyl)methylideneamino]-4-nitrobenzamide

N-[(E)-(2-chloro-4-nonoxyphenyl)methylideneamino]-4-nitrobenzamide (PubChem CID 110506613) has the molecular formula C23H28ClN3O4 and a molecular weight of 445.95 g/mol. Its IUPAC name is N-[(E)-(2-chloro-4-nonoxyphenyl)methylideneamino]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-(2-chloro-4-nonoxyphenyl)methylideneamino]-4-nitrobenzamide
PubChem CID110506613
Molecular FormulaC23H28ClN3O4
Molecular Weight445.95 g/mol
Exact Mass445.18
IUPAC NameN-[(E)-(2-chloro-4-nonoxyphenyl)methylideneamino]-4-nitrobenzamide
SMILESCCCCCCCCCOc1ccc(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)c(Cl)c1
InChIInChI=1S/C23H28ClN3O4/c1-2-3-4-5-6-7-8-15-31-21-14-11-19(22(24)16-21)17-25-26-23(28)18-9-12-20(13-10-18)27(29)30/h9-14,16-17H,2-8,15H2,1H3,(H,26,28)/b25-17+
InChIKeyBKAGWAWETYMYCF-KOEQRZSOSA-N
XLogP6.14
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.95
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

4-hexoxy-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 4930536
N-[(E)-(2-bromo-4-nitrophenyl)methylideneamino]-4-propoxybenzamide
CID 133169663
3-nitro-N-[(Z)-(4-pentoxyphenyl)methylideneamino]benzamide
CID 7676203
N-[(E)-[5-chloro-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide
CID 133169708
N-[(E)-(2-chlorophenyl)methylideneamino]-4-nitrobenzamide
CID 7290572
4-decoxy-N-[(4-methyl-3-nitrophenyl)methylideneamino]benzamide
CID 3896584
N-[(E)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 110506641
N-[(2-chloro-5-nitrophenyl)methylideneamino]-4-(2-methylpropoxy)benzamide
CID 4929895
1-[(E)-(2-chloro-4-nonoxyphenyl)methylideneamino]-3-ethylthiourea
CID 110508682
4-decoxy-N-[(Z)-[2-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 6274766
N-(heptylideneamino)-4-nitrobenzamide
CID 4526908
4-chloro-N-[(5-chloro-2-octoxyphenyl)methylideneamino]benzamide
CID 3312356

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-chloro-4-nonoxyphenyl)methylideneamino]-4-nitrobenzamide?
The IUPAC name of N-[(E)-(2-chloro-4-nonoxyphenyl)methylideneamino]-4-nitrobenzamide (CID 110506613) is N-[(E)-(2-chloro-4-nonoxyphenyl)methylideneamino]-4-nitrobenzamide.
What is the SMILES notation for N-[(E)-(2-chloro-4-nonoxyphenyl)methylideneamino]-4-nitrobenzamide?
The canonical SMILES for N-[(E)-(2-chloro-4-nonoxyphenyl)methylideneamino]-4-nitrobenzamide is CCCCCCCCCOc1ccc(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)c(Cl)c1.
What is the InChIKey of N-[(E)-(2-chloro-4-nonoxyphenyl)methylideneamino]-4-nitrobenzamide?
The InChIKey is BKAGWAWETYMYCF-KOEQRZSOSA-N. The full InChI is InChI=1S/C23H28ClN3O4/c1-2-3-4-5-6-7-8-15-31-21-14-11-19(22(24)16-21)17-25-26-23(28)18-9-12-20(13-10-18)27(29)30/h9-14,16-17H,2-8,15H2,1H3,(H,26,28)/b25-17+.
What are the key properties of N-[(E)-(2-chloro-4-nonoxyphenyl)methylideneamino]-4-nitrobenzamide?
N-[(E)-(2-chloro-4-nonoxyphenyl)methylideneamino]-4-nitrobenzamide has a molecular weight of 445.95 g/mol, XLogP of 6.14, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-chloro-4-nonoxyphenyl)methylideneamino]-4-nitrobenzamide is sourced from PubChem (CID 110506613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).