N-[(E)-[4-[(2-cyanophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-(4-fluorophenyl)acetamide

C23H16FI2N3O2 — CID 126261424

IUPACN-[(E)-[4-[(2-cyanophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
SMILESN#Cc1ccccc1COc1c(I)cc(/C=N/NC(=O)Cc2ccc(F)cc2)cc1I
InChIInChI=1S/C23H16FI2N3O2/c24-19-7-5-15(6-8-19)11-22(30)29-28-13-16-9-20(25)23(21(26)10-16)31-14-18-4-2-1-3-17(18)12-27/h1-10,13H,11,14H2,(H,29,30)/b28-13+
InChIKeyYPEVNGZTXRCFBK-XODNFHPESA-N
MW639.21 g/mol
LogP5.18
Rot. Bonds7

About N-[(E)-[4-[(2-cyanophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-(4-fluorophenyl)acetamide

N-[(E)-[4-[(2-cyanophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-(4-fluorophenyl)acetamide (PubChem CID 126261424) has the molecular formula C23H16FI2N3O2 and a molecular weight of 639.21 g/mol. Its IUPAC name is N-[(E)-[4-[(2-cyanophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[(E)-[4-[(2-cyanophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
PubChem CID126261424
Molecular FormulaC23H16FI2N3O2
Molecular Weight639.21 g/mol
Exact Mass638.93
IUPAC NameN-[(E)-[4-[(2-cyanophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
SMILESN#Cc1ccccc1COc1c(I)cc(/C=N/NC(=O)Cc2ccc(F)cc2)cc1I
InChIInChI=1S/C23H16FI2N3O2/c24-19-7-5-15(6-8-19)11-22(30)29-28-13-16-9-20(25)23(21(26)10-16)31-14-18-4-2-1-3-17(18)12-27/h1-10,13H,11,14H2,(H,29,30)/b28-13+
InChIKeyYPEVNGZTXRCFBK-XODNFHPESA-N
XLogP5.18
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.21
LogP ≤ 55.18
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-[(E)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126226811
N-[(E)-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126253275
N-[(E)-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126250456
N'-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-methoxyphenyl)propanediamide
CID 3504760
[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]urea
CID 4669471
N-[(Z)-[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3,5-dimethoxybenzamide
CID 126373656
N-[(E)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(4-ethylphenyl)acetamide
CID 126367547
2-(4-chlorophenyl)-N-[(Z)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide
CID 126148819
2-(4-bromophenyl)-N-[(Z)-(3,5-diiodo-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 19061261
N-[(Z)-(3,5-diiodo-4-phenylmethoxyphenyl)methylideneamino]-2-(4-fluoroanilino)acetamide
CID 126348826
N-[(E)-[3-ethoxy-5-iodo-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126239386
2-(4-fluorophenyl)-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126258117

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-[(2-cyanophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[(E)-[4-[(2-cyanophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-(4-fluorophenyl)acetamide (CID 126261424) is N-[(E)-[4-[(2-cyanophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[(E)-[4-[(2-cyanophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[(E)-[4-[(2-cyanophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-(4-fluorophenyl)acetamide is N#Cc1ccccc1COc1c(I)cc(/C=N/NC(=O)Cc2ccc(F)cc2)cc1I.
What is the InChIKey of N-[(E)-[4-[(2-cyanophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-(4-fluorophenyl)acetamide?
The InChIKey is YPEVNGZTXRCFBK-XODNFHPESA-N. The full InChI is InChI=1S/C23H16FI2N3O2/c24-19-7-5-15(6-8-19)11-22(30)29-28-13-16-9-20(25)23(21(26)10-16)31-14-18-4-2-1-3-17(18)12-27/h1-10,13H,11,14H2,(H,29,30)/b28-13+.
What are the key properties of N-[(E)-[4-[(2-cyanophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-(4-fluorophenyl)acetamide?
N-[(E)-[4-[(2-cyanophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-(4-fluorophenyl)acetamide has a molecular weight of 639.21 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-[(2-cyanophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126261424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).