(Z)-2-cyano-3-(3-iodo-4-prop-2-ynoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide

C22H19IN2O2 — CID 126246328

IUPAC(Z)-2-cyano-3-(3-iodo-4-prop-2-ynoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide
SMILESC#CCOc1ccc(/C=C(/C#N)C(=O)NCCCc2ccccc2)cc1I
InChIInChI=1S/C22H19IN2O2/c1-2-13-27-21-11-10-18(15-20(21)23)14-19(16-24)22(26)25-12-6-9-17-7-4-3-5-8-17/h1,3-5,7-8,10-11,14-15H,6,9,12-13H2,(H,25,26)/b19-14-
InChIKeyFQVTVAOGKPAAAT-RGEXLXHISA-N
MW470.31 g/mol
LogP3.96
Rot. Bonds8

About (Z)-2-cyano-3-(3-iodo-4-prop-2-ynoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide

(Z)-2-cyano-3-(3-iodo-4-prop-2-ynoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide (PubChem CID 126246328) has the molecular formula C22H19IN2O2 and a molecular weight of 470.31 g/mol. Its IUPAC name is (Z)-2-cyano-3-(3-iodo-4-prop-2-ynoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(3-iodo-4-prop-2-ynoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide
PubChem CID126246328
Molecular FormulaC22H19IN2O2
Molecular Weight470.31 g/mol
Exact Mass470.05
IUPAC Name(Z)-2-cyano-3-(3-iodo-4-prop-2-ynoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide
SMILESC#CCOc1ccc(/C=C(/C#N)C(=O)NCCCc2ccccc2)cc1I
InChIInChI=1S/C22H19IN2O2/c1-2-13-27-21-11-10-18(15-20(21)23)14-19(16-24)22(26)25-12-6-9-17-7-4-3-5-8-17/h1,3-5,7-8,10-11,14-15H,6,9,12-13H2,(H,25,26)/b19-14-
InChIKeyFQVTVAOGKPAAAT-RGEXLXHISA-N
XLogP3.96
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.31
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-3-[3-iodo-4-[(4-iodophenyl)methoxy]phenyl]-N-(3-phenylpropyl)prop-2-enamide
CID 126252692
(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-iodophenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126243427
(Z)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]-3-iodophenyl]-N-(3-phenylpropyl)prop-2-enamide
CID 126227031
(Z)-3-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126237573
(Z)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126239284
(Z)-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 126239899
(E)-N-benzyl-2-cyano-3-(4-ethoxy-3-iodophenyl)prop-2-enamide
CID 6526761
(Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 126240476
(E)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 8862977
(Z)-3-[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126227891
(Z)-3-(4-bromophenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126240561
(Z)-2-cyano-3-(4-methoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 126246844

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(3-iodo-4-prop-2-ynoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(3-iodo-4-prop-2-ynoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide (CID 126246328) is (Z)-2-cyano-3-(3-iodo-4-prop-2-ynoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(3-iodo-4-prop-2-ynoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(3-iodo-4-prop-2-ynoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide is C#CCOc1ccc(/C=C(/C#N)C(=O)NCCCc2ccccc2)cc1I.
What is the InChIKey of (Z)-2-cyano-3-(3-iodo-4-prop-2-ynoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide?
The InChIKey is FQVTVAOGKPAAAT-RGEXLXHISA-N. The full InChI is InChI=1S/C22H19IN2O2/c1-2-13-27-21-11-10-18(15-20(21)23)14-19(16-24)22(26)25-12-6-9-17-7-4-3-5-8-17/h1,3-5,7-8,10-11,14-15H,6,9,12-13H2,(H,25,26)/b19-14-.
What are the key properties of (Z)-2-cyano-3-(3-iodo-4-prop-2-ynoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide?
(Z)-2-cyano-3-(3-iodo-4-prop-2-ynoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide has a molecular weight of 470.31 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(3-iodo-4-prop-2-ynoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide is sourced from PubChem (CID 126246328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).