4-chloro-N-[(Z)-[2-[(2-cyanophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]benzamide

C22H14ClI2N3O2 — CID 126197816

IUPAC4-chloro-N-[(Z)-[2-[(2-cyanophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]benzamide
SMILESN#Cc1ccccc1COc1c(I)cc(I)cc1/C=N\NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H14ClI2N3O2/c23-18-7-5-14(6-8-18)22(29)28-27-12-17-9-19(24)10-20(25)21(17)30-13-16-4-2-1-3-15(16)11-26/h1-10,12H,13H2,(H,28,29)/b27-12-
InChIKeyINXTWEANRHRNMU-PPDIBHTLSA-N
MW641.63 g/mol
LogP5.76
Rot. Bonds6

About 4-chloro-N-[(Z)-[2-[(2-cyanophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]benzamide

4-chloro-N-[(Z)-[2-[(2-cyanophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]benzamide (PubChem CID 126197816) has the molecular formula C22H14ClI2N3O2 and a molecular weight of 641.63 g/mol. Its IUPAC name is 4-chloro-N-[(Z)-[2-[(2-cyanophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(Z)-[2-[(2-cyanophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]benzamide
PubChem CID126197816
Molecular FormulaC22H14ClI2N3O2
Molecular Weight641.63 g/mol
Exact Mass640.89
IUPAC Name4-chloro-N-[(Z)-[2-[(2-cyanophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]benzamide
SMILESN#Cc1ccccc1COc1c(I)cc(I)cc1/C=N\NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H14ClI2N3O2/c23-18-7-5-14(6-8-18)22(29)28-27-12-17-9-19(24)10-20(25)21(17)30-13-16-4-2-1-3-15(16)11-26/h1-10,12H,13H2,(H,28,29)/b27-12-
InChIKeyINXTWEANRHRNMU-PPDIBHTLSA-N
XLogP5.76
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.63
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

N-[(Z)-[5-chloro-2-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide
CID 92659078
N-[(Z)-[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3,5-dimethoxybenzamide
CID 126373656
4-chloro-N-[1-[2-[[2-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide
CID 3598174
N-[(E)-[2-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-phenylmethoxybenzamide
CID 19657824
N-[(E)-[4-[(2-cyanophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126261424
N-[(E)-[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-methylbenzamide
CID 21380130
[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]urea
CID 4669471
N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-3-chlorobenzamide
CID 2336177
N-[(5E)-5-[[2-[(2-cyanophenyl)methoxy]-3,5-diiodophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 6002921
4-chloro-N-[(E)-[2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]benzamide
CID 110338654
N'-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-methoxyphenyl)propanediamide
CID 3504760
N-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2,4-dichlorobenzamide
CID 4535332

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(Z)-[2-[(2-cyanophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]benzamide?
The IUPAC name of 4-chloro-N-[(Z)-[2-[(2-cyanophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]benzamide (CID 126197816) is 4-chloro-N-[(Z)-[2-[(2-cyanophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]benzamide.
What is the SMILES notation for 4-chloro-N-[(Z)-[2-[(2-cyanophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]benzamide?
The canonical SMILES for 4-chloro-N-[(Z)-[2-[(2-cyanophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]benzamide is N#Cc1ccccc1COc1c(I)cc(I)cc1/C=N\NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[(Z)-[2-[(2-cyanophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]benzamide?
The InChIKey is INXTWEANRHRNMU-PPDIBHTLSA-N. The full InChI is InChI=1S/C22H14ClI2N3O2/c23-18-7-5-14(6-8-18)22(29)28-27-12-17-9-19(24)10-20(25)21(17)30-13-16-4-2-1-3-15(16)11-26/h1-10,12H,13H2,(H,28,29)/b27-12-.
What are the key properties of 4-chloro-N-[(Z)-[2-[(2-cyanophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]benzamide?
4-chloro-N-[(Z)-[2-[(2-cyanophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]benzamide has a molecular weight of 641.63 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(Z)-[2-[(2-cyanophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]benzamide is sourced from PubChem (CID 126197816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).