2-cyano-N-(2-fluorophenyl)-3-(4-hexoxyphenyl)prop-2-enamide

C22H23FN2O2 — CID 3645178

IUPAC2-cyano-N-(2-fluorophenyl)-3-(4-hexoxyphenyl)prop-2-enamide
SMILESCCCCCCOc1ccc(C=C(C#N)C(=O)Nc2ccccc2F)cc1
InChIInChI=1S/C22H23FN2O2/c1-2-3-4-7-14-27-19-12-10-17(11-13-19)15-18(16-24)22(26)25-21-9-6-5-8-20(21)23/h5-6,8-13,15H,2-4,7,14H2,1H3,(H,25,26)
InChIKeyDVNWYZYZUMYGKX-UHFFFAOYSA-N
MW366.44 g/mol
LogP5.33
Rot. Bonds9

About 2-cyano-N-(2-fluorophenyl)-3-(4-hexoxyphenyl)prop-2-enamide

2-cyano-N-(2-fluorophenyl)-3-(4-hexoxyphenyl)prop-2-enamide (PubChem CID 3645178) has the molecular formula C22H23FN2O2 and a molecular weight of 366.44 g/mol. Its IUPAC name is 2-cyano-N-(2-fluorophenyl)-3-(4-hexoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-(2-fluorophenyl)-3-(4-hexoxyphenyl)prop-2-enamide
PubChem CID3645178
Molecular FormulaC22H23FN2O2
Molecular Weight366.44 g/mol
Exact Mass366.17
IUPAC Name2-cyano-N-(2-fluorophenyl)-3-(4-hexoxyphenyl)prop-2-enamide
SMILESCCCCCCOc1ccc(C=C(C#N)C(=O)Nc2ccccc2F)cc1
InChIInChI=1S/C22H23FN2O2/c1-2-3-4-7-14-27-19-12-10-17(11-13-19)15-18(16-24)22(26)25-21-9-6-5-8-20(21)23/h5-6,8-13,15H,2-4,7,14H2,1H3,(H,25,26)
InChIKeyDVNWYZYZUMYGKX-UHFFFAOYSA-N
XLogP5.33
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.44
LogP ≤ 55.33
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-N-(2-methylphenyl)-3-(4-pentoxyphenyl)prop-2-enamide
CID 7966917
(E)-3-(4-butoxyphenyl)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 19175521
2-cyano-N-(2,4-dimethylphenyl)-3-(4-octoxyphenyl)prop-2-enamide
CID 4557148
(E)-2-cyano-3-(4-propoxyphenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 19177181
(E)-2-cyano-N-(4-ethylphenyl)-3-(4-hexoxyphenyl)prop-2-enamide
CID 7911825
(Z)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-cyano-3-(4-hexoxyphenyl)prop-2-enamide
CID 2342496
(E)-3-(4-butoxyphenyl)-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide
CID 19175266
(E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoic acid
CID 43833928
2-cyano-3-(4-hexoxyphenyl)-N-(1-phenylethyl)prop-2-enamide
CID 4129645
(Z)-2-cyano-N-(2-fluorophenyl)-3-(4-methylsulfanylphenyl)prop-2-enamide
CID 124661262
(E)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]phenyl]-N-(2-methylphenyl)prop-2-enamide
CID 6170562
ethyl N-[(E)-2-cyano-3-(4-hexoxyphenyl)prop-2-enoyl]carbamate
CID 102425104

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(2-fluorophenyl)-3-(4-hexoxyphenyl)prop-2-enamide?
The IUPAC name of 2-cyano-N-(2-fluorophenyl)-3-(4-hexoxyphenyl)prop-2-enamide (CID 3645178) is 2-cyano-N-(2-fluorophenyl)-3-(4-hexoxyphenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-N-(2-fluorophenyl)-3-(4-hexoxyphenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-N-(2-fluorophenyl)-3-(4-hexoxyphenyl)prop-2-enamide is CCCCCCOc1ccc(C=C(C#N)C(=O)Nc2ccccc2F)cc1.
What is the InChIKey of 2-cyano-N-(2-fluorophenyl)-3-(4-hexoxyphenyl)prop-2-enamide?
The InChIKey is DVNWYZYZUMYGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O2/c1-2-3-4-7-14-27-19-12-10-17(11-13-19)15-18(16-24)22(26)25-21-9-6-5-8-20(21)23/h5-6,8-13,15H,2-4,7,14H2,1H3,(H,25,26).
What are the key properties of 2-cyano-N-(2-fluorophenyl)-3-(4-hexoxyphenyl)prop-2-enamide?
2-cyano-N-(2-fluorophenyl)-3-(4-hexoxyphenyl)prop-2-enamide has a molecular weight of 366.44 g/mol, XLogP of 5.33, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(2-fluorophenyl)-3-(4-hexoxyphenyl)prop-2-enamide is sourced from PubChem (CID 3645178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).