(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide

C22H22F3NO3 — CID 18226893

IUPAC(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide
SMILESC=CCOc1ccc(/C=C/C(=O)NC(C)c2cccc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C22H22F3NO3/c1-4-12-29-19-10-8-16(13-20(19)28-3)9-11-21(27)26-15(2)17-6-5-7-18(14-17)22(23,24)25/h4-11,13-15H,1,12H2,2-3H3,(H,26,27)/b11-9+
InChIKeySVIUTJWFRZMOJO-PKNBQFBNSA-N
MW405.42 g/mol
LogP5.17
Rot. Bonds8

About (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide

(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide (PubChem CID 18226893) has the molecular formula C22H22F3NO3 and a molecular weight of 405.42 g/mol. Its IUPAC name is (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide
PubChem CID18226893
Molecular FormulaC22H22F3NO3
Molecular Weight405.42 g/mol
Exact Mass405.16
IUPAC Name(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide
SMILESC=CCOc1ccc(/C=C/C(=O)NC(C)c2cccc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C22H22F3NO3/c1-4-12-29-19-10-8-16(13-20(19)28-3)9-11-21(27)26-15(2)17-6-5-7-18(14-17)22(23,24)25/h4-11,13-15H,1,12H2,2-3H3,(H,26,27)/b11-9+
InChIKeySVIUTJWFRZMOJO-PKNBQFBNSA-N
XLogP5.17
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.42
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-(2,2,2-trifluoro-1-phenylethyl)prop-2-enamide
CID 55794683
2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 112763961
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 78805308
(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 9315161
(E)-3-(3,4-dimethoxyphenyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 92674332
3-(3-methoxy-4-pentoxyphenyl)-N-(1-phenylethyl)prop-2-enamide
CID 4174981
(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one
CID 55746686
N-[1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide
CID 43699818
3,4-dimethoxy-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 17458520
N-[5-(3,4-dimethoxyphenyl)-2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-3-oxo-1-[3-(trifluoromethyl)phenyl]pent-4-enyl]acetamide
CID 78102524
(E)-N-(3-acetamidophenyl)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide
CID 26103193
3-(3-methoxy-4-propoxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 3477866

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide (CID 18226893) is (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide is C=CCOc1ccc(/C=C/C(=O)NC(C)c2cccc(C(F)(F)F)c2)cc1OC.
What is the InChIKey of (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide?
The InChIKey is SVIUTJWFRZMOJO-PKNBQFBNSA-N. The full InChI is InChI=1S/C22H22F3NO3/c1-4-12-29-19-10-8-16(13-20(19)28-3)9-11-21(27)26-15(2)17-6-5-7-18(14-17)22(23,24)25/h4-11,13-15H,1,12H2,2-3H3,(H,26,27)/b11-9+.
What are the key properties of (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide?
(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide has a molecular weight of 405.42 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]prop-2-enamide is sourced from PubChem (CID 18226893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).