(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]prop-2-enamide

C20H18F3NO5 — CID 33312057

IUPAC(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCc2ccc(OC(F)(F)F)cc2)cc2c1OCCO2
InChIInChI=1S/C20H18F3NO5/c1-26-16-10-14(11-17-19(16)28-9-8-27-17)4-7-18(25)24-12-13-2-5-15(6-3-13)29-20(21,22)23/h2-7,10-11H,8-9,12H2,1H3,(H,24,25)/b7-4+
InChIKeyWCKQQNURSHMVIY-QPJJXVBHSA-N
MW409.36 g/mol
LogP3.69
Rot. Bonds6

About (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]prop-2-enamide

(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]prop-2-enamide (PubChem CID 33312057) has the molecular formula C20H18F3NO5 and a molecular weight of 409.36 g/mol. Its IUPAC name is (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]prop-2-enamide
PubChem CID33312057
Molecular FormulaC20H18F3NO5
Molecular Weight409.36 g/mol
Exact Mass409.11
IUPAC Name(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCc2ccc(OC(F)(F)F)cc2)cc2c1OCCO2
InChIInChI=1S/C20H18F3NO5/c1-26-16-10-14(11-17-19(16)28-9-8-27-17)4-7-18(25)24-12-13-2-5-15(6-3-13)29-20(21,22)23/h2-7,10-11H,8-9,12H2,1H3,(H,24,25)/b7-4+
InChIKeyWCKQQNURSHMVIY-QPJJXVBHSA-N
XLogP3.69
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]prop-2-enamide
CID 55745015
N-(1H-benzimidazol-2-ylmethyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 78802016
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide
CID 8891200
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-thiophen-2-ylethyl)prop-2-enamide
CID 51189616
(E)-N-(2,6-difluorophenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 51188992
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 8856897
3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoic acid
CID 4962069
(E)-N-(2,2-dimethylpropyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 56531253
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8675189
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 52643888
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]prop-2-enamide
CID 24584151
(E)-N-(2-ethylsulfonylphenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 55613509

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]prop-2-enamide (CID 33312057) is (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]prop-2-enamide is COc1cc(/C=C/C(=O)NCc2ccc(OC(F)(F)F)cc2)cc2c1OCCO2.
What is the InChIKey of (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]prop-2-enamide?
The InChIKey is WCKQQNURSHMVIY-QPJJXVBHSA-N. The full InChI is InChI=1S/C20H18F3NO5/c1-26-16-10-14(11-17-19(16)28-9-8-27-17)4-7-18(25)24-12-13-2-5-15(6-3-13)29-20(21,22)23/h2-7,10-11H,8-9,12H2,1H3,(H,24,25)/b7-4+.
What are the key properties of (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]prop-2-enamide?
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]prop-2-enamide has a molecular weight of 409.36 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 33312057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).