N-[(E)-(5-chloro-2-prop-2-ynoxyphenyl)methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide

C26H23ClN2O4 — CID 126323235

IUPACN-[(E)-(5-chloro-2-prop-2-ynoxyphenyl)methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
SMILESC#CCOc1ccc(Cl)cc1/C=N/NC(=O)c1ccc(OCc2ccccc2)c(OCC)c1
InChIInChI=1S/C26H23ClN2O4/c1-3-14-32-23-13-11-22(27)15-21(23)17-28-29-26(30)20-10-12-24(25(16-20)31-4-2)33-18-19-8-6-5-7-9-19/h1,5-13,15-17H,4,14,18H2,2H3,(H,29,30)/b28-17+
InChIKeyOOEFDGKWZOGPAC-OGLMXYFKSA-N
MW462.93 g/mol
LogP5.09
Rot. Bonds10

About N-[(E)-(5-chloro-2-prop-2-ynoxyphenyl)methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide

N-[(E)-(5-chloro-2-prop-2-ynoxyphenyl)methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide (PubChem CID 126323235) has the molecular formula C26H23ClN2O4 and a molecular weight of 462.93 g/mol. Its IUPAC name is N-[(E)-(5-chloro-2-prop-2-ynoxyphenyl)methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-[(E)-(5-chloro-2-prop-2-ynoxyphenyl)methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
PubChem CID126323235
Molecular FormulaC26H23ClN2O4
Molecular Weight462.93 g/mol
Exact Mass462.13
IUPAC NameN-[(E)-(5-chloro-2-prop-2-ynoxyphenyl)methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
SMILESC#CCOc1ccc(Cl)cc1/C=N/NC(=O)c1ccc(OCc2ccccc2)c(OCC)c1
InChIInChI=1S/C26H23ClN2O4/c1-3-14-32-23-13-11-22(27)15-21(23)17-28-29-26(30)20-10-12-24(25(16-20)31-4-2)33-18-19-8-6-5-7-9-19/h1,5-13,15-17H,4,14,18H2,2H3,(H,29,30)/b28-17+
InChIKeyOOEFDGKWZOGPAC-OGLMXYFKSA-N
XLogP5.09
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.93
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(5-chloro-2-phenylmethoxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 29148787
N-[(E)-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126315344
N-[(E)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126307229
N-[(E)-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126317605
N-[(E)-[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126325115
N-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126318158
3-ethoxy-4-phenylmethoxy-N-[(E)-(3-prop-2-ynoxyphenyl)methylideneamino]benzamide
CID 126326615
N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126330906
N-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-3,4-diethoxybenzamide
CID 126318733
N-[(E)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126326004
N-[(E)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126322826
N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 137068230

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-chloro-2-prop-2-ynoxyphenyl)methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide?
The IUPAC name of N-[(E)-(5-chloro-2-prop-2-ynoxyphenyl)methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide (CID 126323235) is N-[(E)-(5-chloro-2-prop-2-ynoxyphenyl)methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide.
What is the SMILES notation for N-[(E)-(5-chloro-2-prop-2-ynoxyphenyl)methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide?
The canonical SMILES for N-[(E)-(5-chloro-2-prop-2-ynoxyphenyl)methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide is C#CCOc1ccc(Cl)cc1/C=N/NC(=O)c1ccc(OCc2ccccc2)c(OCC)c1.
What is the InChIKey of N-[(E)-(5-chloro-2-prop-2-ynoxyphenyl)methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide?
The InChIKey is OOEFDGKWZOGPAC-OGLMXYFKSA-N. The full InChI is InChI=1S/C26H23ClN2O4/c1-3-14-32-23-13-11-22(27)15-21(23)17-28-29-26(30)20-10-12-24(25(16-20)31-4-2)33-18-19-8-6-5-7-9-19/h1,5-13,15-17H,4,14,18H2,2H3,(H,29,30)/b28-17+.
What are the key properties of N-[(E)-(5-chloro-2-prop-2-ynoxyphenyl)methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide?
N-[(E)-(5-chloro-2-prop-2-ynoxyphenyl)methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide has a molecular weight of 462.93 g/mol, XLogP of 5.09, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-chloro-2-prop-2-ynoxyphenyl)methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide is sourced from PubChem (CID 126323235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).