2-cyano-3-[4-[(4-fluorophenyl)methoxy]phenyl]-N-(2-iodophenyl)prop-2-enamide

C23H16FIN2O2 — CID 4673313

IUPAC2-cyano-3-[4-[(4-fluorophenyl)methoxy]phenyl]-N-(2-iodophenyl)prop-2-enamide
SMILESN#CC(=Cc1ccc(OCc2ccc(F)cc2)cc1)C(=O)Nc1ccccc1I
InChIInChI=1S/C23H16FIN2O2/c24-19-9-5-17(6-10-19)15-29-20-11-7-16(8-12-20)13-18(14-26)23(28)27-22-4-2-1-3-21(22)25/h1-13H,15H2,(H,27,28)
InChIKeyBIBUWQZYWGNDAI-UHFFFAOYSA-N
MW498.30 g/mol
LogP5.55
Rot. Bonds6

About 2-cyano-3-[4-[(4-fluorophenyl)methoxy]phenyl]-N-(2-iodophenyl)prop-2-enamide

2-cyano-3-[4-[(4-fluorophenyl)methoxy]phenyl]-N-(2-iodophenyl)prop-2-enamide (PubChem CID 4673313) has the molecular formula C23H16FIN2O2 and a molecular weight of 498.30 g/mol. Its IUPAC name is 2-cyano-3-[4-[(4-fluorophenyl)methoxy]phenyl]-N-(2-iodophenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[4-[(4-fluorophenyl)methoxy]phenyl]-N-(2-iodophenyl)prop-2-enamide
PubChem CID4673313
Molecular FormulaC23H16FIN2O2
Molecular Weight498.30 g/mol
Exact Mass498.02
IUPAC Name2-cyano-3-[4-[(4-fluorophenyl)methoxy]phenyl]-N-(2-iodophenyl)prop-2-enamide
SMILESN#CC(=Cc1ccc(OCc2ccc(F)cc2)cc1)C(=O)Nc1ccccc1I
InChIInChI=1S/C23H16FIN2O2/c24-19-9-5-17(6-10-19)15-29-20-11-7-16(8-12-20)13-18(14-26)23(28)27-22-4-2-1-3-21(22)25/h1-13H,15H2,(H,27,28)
InChIKeyBIBUWQZYWGNDAI-UHFFFAOYSA-N
XLogP5.55
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.30
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-N-(2-iodophenyl)prop-2-enamide
CID 2371140
(Z)-2-cyano-N-(2-iodophenyl)-3-[4-(2-methylpropoxy)phenyl]prop-2-enamide
CID 2372108
(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 94851228
(Z)-2-cyano-N-(2-methylphenyl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 98859448
2-[[(E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 7028674
(E)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]phenyl]-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 17280394
2-[[(E)-2-cyano-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoyl]amino]benzoate
CID 7320807
(E)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]phenyl]-N-(4-sulfamoylphenyl)prop-2-enamide
CID 1070982
(Z)-2-cyano-3-(3,5-dibromo-4-phenylmethoxyphenyl)-N-(2-iodophenyl)prop-2-enamide
CID 75409128
2-[[(E)-2-cyano-3-(4-fluorophenyl)prop-2-enoyl]amino]benzoic acid
CID 958220
(E)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]phenyl]-N-(2-methylphenyl)prop-2-enamide
CID 6170562
(E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 21230420

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[4-[(4-fluorophenyl)methoxy]phenyl]-N-(2-iodophenyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-[4-[(4-fluorophenyl)methoxy]phenyl]-N-(2-iodophenyl)prop-2-enamide (CID 4673313) is 2-cyano-3-[4-[(4-fluorophenyl)methoxy]phenyl]-N-(2-iodophenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-[4-[(4-fluorophenyl)methoxy]phenyl]-N-(2-iodophenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-[4-[(4-fluorophenyl)methoxy]phenyl]-N-(2-iodophenyl)prop-2-enamide is N#CC(=Cc1ccc(OCc2ccc(F)cc2)cc1)C(=O)Nc1ccccc1I.
What is the InChIKey of 2-cyano-3-[4-[(4-fluorophenyl)methoxy]phenyl]-N-(2-iodophenyl)prop-2-enamide?
The InChIKey is BIBUWQZYWGNDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FIN2O2/c24-19-9-5-17(6-10-19)15-29-20-11-7-16(8-12-20)13-18(14-26)23(28)27-22-4-2-1-3-21(22)25/h1-13H,15H2,(H,27,28).
What are the key properties of 2-cyano-3-[4-[(4-fluorophenyl)methoxy]phenyl]-N-(2-iodophenyl)prop-2-enamide?
2-cyano-3-[4-[(4-fluorophenyl)methoxy]phenyl]-N-(2-iodophenyl)prop-2-enamide has a molecular weight of 498.30 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[4-[(4-fluorophenyl)methoxy]phenyl]-N-(2-iodophenyl)prop-2-enamide is sourced from PubChem (CID 4673313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).