(E)-N-(3-cyanophenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-propan-2-ylprop-2-enamide

C21H20F2N2O3 — CID 60615241

IUPAC(E)-N-(3-cyanophenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-propan-2-ylprop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)N(c2cccc(C#N)c2)C(C)C)c1OC(F)F
InChIInChI=1S/C21H20F2N2O3/c1-14(2)25(17-8-4-6-15(12-17)13-24)19(26)11-10-16-7-5-9-18(27-3)20(16)28-21(22)23/h4-12,14,21H,1-3H3/b11-10+
InChIKeyDFFRLFMMTBEGHF-ZHACJKMWSA-N
MW386.40 g/mol
LogP4.62
Rot. Bonds7

About (E)-N-(3-cyanophenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-propan-2-ylprop-2-enamide

(E)-N-(3-cyanophenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-propan-2-ylprop-2-enamide (PubChem CID 60615241) has the molecular formula C21H20F2N2O3 and a molecular weight of 386.40 g/mol. Its IUPAC name is (E)-N-(3-cyanophenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-cyanophenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-propan-2-ylprop-2-enamide
PubChem CID60615241
Molecular FormulaC21H20F2N2O3
Molecular Weight386.40 g/mol
Exact Mass386.14
IUPAC Name(E)-N-(3-cyanophenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-propan-2-ylprop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)N(c2cccc(C#N)c2)C(C)C)c1OC(F)F
InChIInChI=1S/C21H20F2N2O3/c1-14(2)25(17-8-4-6-15(12-17)13-24)19(26)11-10-16-7-5-9-18(27-3)20(16)28-21(22)23/h4-12,14,21H,1-3H3/b11-10+
InChIKeyDFFRLFMMTBEGHF-ZHACJKMWSA-N
XLogP4.62
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-cyano-2-methoxyphenyl) (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 18278969
(E)-N-(4-cyanophenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 26701108
(Z)-N-(cyanomethyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 97378359
(E)-N-cyclopropyl-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(3-methylbutyl)prop-2-enamide
CID 55572025
cyclohexyl (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 60599243
(E)-N-(3-cyanophenyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 2707623
N-(1-cyclopropylethyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 75129047
2-[4-[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]piperazin-1-yl]sulfonylbenzonitrile
CID 24679935
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-prop-2-enylprop-2-enamide
CID 9207550
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 8974882
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 35852471
dimethyl 5-[[(Z)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]benzene-1,3-dicarboxylate
CID 97429008

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-cyanophenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-propan-2-ylprop-2-enamide?
The IUPAC name of (E)-N-(3-cyanophenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-propan-2-ylprop-2-enamide (CID 60615241) is (E)-N-(3-cyanophenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-propan-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-(3-cyanophenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-propan-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-(3-cyanophenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-propan-2-ylprop-2-enamide is COc1cccc(/C=C/C(=O)N(c2cccc(C#N)c2)C(C)C)c1OC(F)F.
What is the InChIKey of (E)-N-(3-cyanophenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-propan-2-ylprop-2-enamide?
The InChIKey is DFFRLFMMTBEGHF-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H20F2N2O3/c1-14(2)25(17-8-4-6-15(12-17)13-24)19(26)11-10-16-7-5-9-18(27-3)20(16)28-21(22)23/h4-12,14,21H,1-3H3/b11-10+.
What are the key properties of (E)-N-(3-cyanophenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-propan-2-ylprop-2-enamide?
(E)-N-(3-cyanophenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-propan-2-ylprop-2-enamide has a molecular weight of 386.40 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-cyanophenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 60615241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).