N-[(E)-[5-chloro-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide

C24H22ClN3O5 — CID 133169708

IUPACN-[(E)-[5-chloro-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)N/N=C/c2cc(Cl)ccc2OCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C24H22ClN3O5/c1-2-13-32-22-10-5-18(6-11-22)24(29)27-26-15-19-14-20(25)7-12-23(19)33-16-17-3-8-21(9-4-17)28(30)31/h3-12,14-15H,2,13,16H2,1H3,(H,27,29)/b26-15+
InChIKeyDCDDAPBKTHXLND-CVKSISIWSA-N
MW467.91 g/mol
LogP5.38
Rot. Bonds10

About N-[(E)-[5-chloro-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide

N-[(E)-[5-chloro-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide (PubChem CID 133169708) has the molecular formula C24H22ClN3O5 and a molecular weight of 467.91 g/mol. Its IUPAC name is N-[(E)-[5-chloro-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[5-chloro-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide
PubChem CID133169708
Molecular FormulaC24H22ClN3O5
Molecular Weight467.91 g/mol
Exact Mass467.12
IUPAC NameN-[(E)-[5-chloro-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)N/N=C/c2cc(Cl)ccc2OCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C24H22ClN3O5/c1-2-13-32-22-10-5-18(6-11-22)24(29)27-26-15-19-14-20(25)7-12-23(19)33-16-17-3-8-21(9-4-17)28(30)31/h3-12,14-15H,2,13,16H2,1H3,(H,27,29)/b26-15+
InChIKeyDCDDAPBKTHXLND-CVKSISIWSA-N
XLogP5.38
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.91
LogP ≤ 55.38
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

4-chloro-N-[(E)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 21379718
N-[(E)-[2-[(4-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4-propoxybenzamide
CID 133169847
N-[(Z)-[5-chloro-2-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide
CID 92659078
N-[(E)-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide
CID 17246366
N-[(E)-(5-chloro-2-prop-2-enoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 133169698
N-[(E)-[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide
CID 17246365
N-[(Z)-(5-chloro-2-phenylmethoxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 29148787
N-[(E)-[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methylideneamino]-4-nitrobenzamide
CID 126256356
4-chloro-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 4534000
4-chloro-N-[(Z)-(2-ethoxy-5-nitrophenyl)methylideneamino]benzamide
CID 5390798
N-[(E)-[5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-propoxybenzamide
CID 133169709
[4-chloro-2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 126229252

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-chloro-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide?
The IUPAC name of N-[(E)-[5-chloro-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide (CID 133169708) is N-[(E)-[5-chloro-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide.
What is the SMILES notation for N-[(E)-[5-chloro-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide?
The canonical SMILES for N-[(E)-[5-chloro-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide is CCCOc1ccc(C(=O)N/N=C/c2cc(Cl)ccc2OCc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[(E)-[5-chloro-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide?
The InChIKey is DCDDAPBKTHXLND-CVKSISIWSA-N. The full InChI is InChI=1S/C24H22ClN3O5/c1-2-13-32-22-10-5-18(6-11-22)24(29)27-26-15-19-14-20(25)7-12-23(19)33-16-17-3-8-21(9-4-17)28(30)31/h3-12,14-15H,2,13,16H2,1H3,(H,27,29)/b26-15+.
What are the key properties of N-[(E)-[5-chloro-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide?
N-[(E)-[5-chloro-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide has a molecular weight of 467.91 g/mol, XLogP of 5.38, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-chloro-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide is sourced from PubChem (CID 133169708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).