N-[(E)-[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide

C26H24ClN3O6 — CID 126321368

IUPACN-[(E)-[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(C(=O)N/N=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Cl)c2)cc1OCC
InChIInChI=1S/C26H24ClN3O6/c1-3-13-35-24-12-8-20(15-25(24)34-4-2)26(31)29-28-16-19-7-11-23(22(27)14-19)36-17-18-5-9-21(10-6-18)30(32)33/h3,5-12,14-16H,1,4,13,17H2,2H3,(H,29,31)/b28-16+
InChIKeyINOJVSVDMQMLIJ-LQKURTRISA-N
MW509.95 g/mol
LogP5.55
Rot. Bonds12

About N-[(E)-[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide

N-[(E)-[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide (PubChem CID 126321368) has the molecular formula C26H24ClN3O6 and a molecular weight of 509.95 g/mol. Its IUPAC name is N-[(E)-[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide
PubChem CID126321368
Molecular FormulaC26H24ClN3O6
Molecular Weight509.95 g/mol
Exact Mass509.14
IUPAC NameN-[(E)-[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(C(=O)N/N=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Cl)c2)cc1OCC
InChIInChI=1S/C26H24ClN3O6/c1-3-13-35-24-12-8-20(15-25(24)34-4-2)26(31)29-28-16-19-7-11-23(22(27)14-19)36-17-18-5-9-21(10-6-18)30(32)33/h3,5-12,14-16H,1,4,13,17H2,2H3,(H,29,31)/b28-16+
InChIKeyINOJVSVDMQMLIJ-LQKURTRISA-N
XLogP5.55
TPSA112.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.95
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[(E)-[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126328691
N-[(E)-(3-chloro-4-ethoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 110506655
N-[(E)-[3-chloro-4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide
CID 126319121
N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126329395
N-[(E)-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide
CID 126333114
N-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 110506601
N-[(E)-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126330929
3-ethoxy-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-prop-2-enoxybenzamide
CID 126321478
N-[(E)-(3-chloro-4-ethoxyphenyl)methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126319051
N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]pyridine-4-carboxamide
CID 139070788
N-[(E)-[3-chloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126326519
N-[(E)-(3-chloro-4-hydroxyphenyl)methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide
CID 137143665

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide?
The IUPAC name of N-[(E)-[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide (CID 126321368) is N-[(E)-[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide.
What is the SMILES notation for N-[(E)-[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide?
The canonical SMILES for N-[(E)-[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide is C=CCOc1ccc(C(=O)N/N=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Cl)c2)cc1OCC.
What is the InChIKey of N-[(E)-[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide?
The InChIKey is INOJVSVDMQMLIJ-LQKURTRISA-N. The full InChI is InChI=1S/C26H24ClN3O6/c1-3-13-35-24-12-8-20(15-25(24)34-4-2)26(31)29-28-16-19-7-11-23(22(27)14-19)36-17-18-5-9-21(10-6-18)30(32)33/h3,5-12,14-16H,1,4,13,17H2,2H3,(H,29,31)/b28-16+.
What are the key properties of N-[(E)-[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide?
N-[(E)-[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide has a molecular weight of 509.95 g/mol, XLogP of 5.55, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide is sourced from PubChem (CID 126321368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).