(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]prop-2-enamide

C21H16F3NO4 — CID 90575878

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)NCC#CCOc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H16F3NO4/c22-21(23,24)16-4-3-5-17(13-16)27-11-2-1-10-25-20(26)9-7-15-6-8-18-19(12-15)29-14-28-18/h3-9,12-13H,10-11,14H2,(H,25,26)/b9-7+
InChIKeyULTZQSNUWSQMDU-VQHVLOKHSA-N
MW403.36 g/mol
LogP3.65
Rot. Bonds5

About (E)-3-(1,3-benzodioxol-5-yl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]prop-2-enamide (PubChem CID 90575878) has the molecular formula C21H16F3NO4 and a molecular weight of 403.36 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]prop-2-enamide
PubChem CID90575878
Molecular FormulaC21H16F3NO4
Molecular Weight403.36 g/mol
Exact Mass403.10
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)NCC#CCOc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H16F3NO4/c22-21(23,24)16-4-3-5-17(13-16)27-11-2-1-10-25-20(26)9-7-15-6-8-18-19(12-15)29-14-28-18/h3-9,12-13H,10-11,14H2,(H,25,26)/b9-7+
InChIKeyULTZQSNUWSQMDU-VQHVLOKHSA-N
XLogP3.65
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]prop-2-enamide
CID 90579320
(E)-3-(1,3-benzodioxol-5-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 742699
N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 3641160
4-(trifluoromethyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide
CID 90575873
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,2,2-trifluoroacetamide
CID 90576250
3,5-bis(trifluoromethyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide
CID 121131554
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]prop-2-enamide
CID 26594339
N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]propanamide
CID 90575804
(3R)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 97105696
(E)-3-[4-(cyanomethoxy)phenyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]prop-2-enamide
CID 24676756
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2556288
2-phenoxy-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]acetamide
CID 90575880

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]prop-2-enamide (CID 90575878) is (E)-3-(1,3-benzodioxol-5-yl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]prop-2-enamide is O=C(/C=C/c1ccc2c(c1)OCO2)NCC#CCOc1cccc(C(F)(F)F)c1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]prop-2-enamide?
The InChIKey is ULTZQSNUWSQMDU-VQHVLOKHSA-N. The full InChI is InChI=1S/C21H16F3NO4/c22-21(23,24)16-4-3-5-17(13-16)27-11-2-1-10-25-20(26)9-7-15-6-8-18-19(12-15)29-14-28-18/h3-9,12-13H,10-11,14H2,(H,25,26)/b9-7+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]prop-2-enamide has a molecular weight of 403.36 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]prop-2-enamide is sourced from PubChem (CID 90575878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).