4-chloro-N-[(Z)-(3-iodo-4-prop-2-ynoxyphenyl)methylideneamino]benzamide

C17H12ClIN2O2 — CID 126199613

IUPAC4-chloro-N-[(Z)-(3-iodo-4-prop-2-ynoxyphenyl)methylideneamino]benzamide
SMILESC#CCOc1ccc(/C=N\NC(=O)c2ccc(Cl)cc2)cc1I
InChIInChI=1S/C17H12ClIN2O2/c1-2-9-23-16-8-3-12(10-15(16)19)11-20-21-17(22)13-4-6-14(18)7-5-13/h1,3-8,10-11H,9H2,(H,21,22)/b20-11-
InChIKeyJSGNTARNBFUZOC-JAIQZWGSSA-N
MW438.65 g/mol
LogP3.72
Rot. Bonds5

About 4-chloro-N-[(Z)-(3-iodo-4-prop-2-ynoxyphenyl)methylideneamino]benzamide

4-chloro-N-[(Z)-(3-iodo-4-prop-2-ynoxyphenyl)methylideneamino]benzamide (PubChem CID 126199613) has the molecular formula C17H12ClIN2O2 and a molecular weight of 438.65 g/mol. Its IUPAC name is 4-chloro-N-[(Z)-(3-iodo-4-prop-2-ynoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(Z)-(3-iodo-4-prop-2-ynoxyphenyl)methylideneamino]benzamide
PubChem CID126199613
Molecular FormulaC17H12ClIN2O2
Molecular Weight438.65 g/mol
Exact Mass437.96
IUPAC Name4-chloro-N-[(Z)-(3-iodo-4-prop-2-ynoxyphenyl)methylideneamino]benzamide
SMILESC#CCOc1ccc(/C=N\NC(=O)c2ccc(Cl)cc2)cc1I
InChIInChI=1S/C17H12ClIN2O2/c1-2-9-23-16-8-3-12(10-15(16)19)11-20-21-17(22)13-4-6-14(18)7-5-13/h1,3-8,10-11H,9H2,(H,21,22)/b20-11-
InChIKeyJSGNTARNBFUZOC-JAIQZWGSSA-N
XLogP3.72
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.65
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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

4-chloro-N-[(Z)-[3-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]benzamide
CID 126198104
4-chloro-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide
CID 7933000
N-[(Z)-(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]benzamide
CID 7037969
4-chloro-N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]benzamide
CID 135644310
4-chloro-N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]benzamide
CID 135579323
N-[(Z)-[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide
CID 126199927
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide
CID 126254737
4-chloro-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]benzamide
CID 6870625
4-chloro-N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 6087922
N-[(Z)-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 92659144
N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 92659188
N-[(3-bromo-4-methoxyphenyl)methylideneamino]-4-chlorobenzamide
CID 7368869

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(Z)-(3-iodo-4-prop-2-ynoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 4-chloro-N-[(Z)-(3-iodo-4-prop-2-ynoxyphenyl)methylideneamino]benzamide (CID 126199613) is 4-chloro-N-[(Z)-(3-iodo-4-prop-2-ynoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-chloro-N-[(Z)-(3-iodo-4-prop-2-ynoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 4-chloro-N-[(Z)-(3-iodo-4-prop-2-ynoxyphenyl)methylideneamino]benzamide is C#CCOc1ccc(/C=N\NC(=O)c2ccc(Cl)cc2)cc1I.
What is the InChIKey of 4-chloro-N-[(Z)-(3-iodo-4-prop-2-ynoxyphenyl)methylideneamino]benzamide?
The InChIKey is JSGNTARNBFUZOC-JAIQZWGSSA-N. The full InChI is InChI=1S/C17H12ClIN2O2/c1-2-9-23-16-8-3-12(10-15(16)19)11-20-21-17(22)13-4-6-14(18)7-5-13/h1,3-8,10-11H,9H2,(H,21,22)/b20-11-.
What are the key properties of 4-chloro-N-[(Z)-(3-iodo-4-prop-2-ynoxyphenyl)methylideneamino]benzamide?
4-chloro-N-[(Z)-(3-iodo-4-prop-2-ynoxyphenyl)methylideneamino]benzamide has a molecular weight of 438.65 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(Z)-(3-iodo-4-prop-2-ynoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 126199613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).