N-(1-cyclopropylethyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide

C16H19F2NO3 — CID 75129047

IUPACN-(1-cyclopropylethyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
SMILESCOc1cccc(C=CC(=O)NC(C)C2CC2)c1OC(F)F
InChIInChI=1S/C16H19F2NO3/c1-10(11-6-7-11)19-14(20)9-8-12-4-3-5-13(21-2)15(12)22-16(17)18/h3-5,8-11,16H,6-7H2,1-2H3,(H,19,20)
InChIKeyXBYGBBLCMOMAQZ-UHFFFAOYSA-N
MW311.33 g/mol
LogP3.22
Rot. Bonds7

About N-(1-cyclopropylethyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide

N-(1-cyclopropylethyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide (PubChem CID 75129047) has the molecular formula C16H19F2NO3 and a molecular weight of 311.33 g/mol. Its IUPAC name is N-(1-cyclopropylethyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-(1-cyclopropylethyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
PubChem CID75129047
Molecular FormulaC16H19F2NO3
Molecular Weight311.33 g/mol
Exact Mass311.13
IUPAC NameN-(1-cyclopropylethyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
SMILESCOc1cccc(C=CC(=O)NC(C)C2CC2)c1OC(F)F
InChIInChI=1S/C16H19F2NO3/c1-10(11-6-7-11)19-14(20)9-8-12-4-3-5-13(21-2)15(12)22-16(17)18/h3-5,8-11,16H,6-7H2,1-2H3,(H,19,20)
InChIKeyXBYGBBLCMOMAQZ-UHFFFAOYSA-N
XLogP3.22
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[1-(2-chlorophenyl)ethyl]-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 46612539
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-prop-2-enylprop-2-enamide
CID 9207550
cyclohexyl (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 60599243
(E)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 9368556
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(2,3-dimethylphenyl)prop-2-enamide
CID 9191666
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(3-methoxypropyl)prop-2-enamide
CID 51204733
3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 73423411
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 8974951
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 8974959
(E)-N-[(1R)-1-cyclopropylethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 8855453
(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 N-(1-cyclopropylethyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-(1-cyclopropylethyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide (CID 75129047) is N-(1-cyclopropylethyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-(1-cyclopropylethyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-(1-cyclopropylethyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide is COc1cccc(C=CC(=O)NC(C)C2CC2)c1OC(F)F.
What is the InChIKey of N-(1-cyclopropylethyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
The InChIKey is XBYGBBLCMOMAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO3/c1-10(11-6-7-11)19-14(20)9-8-12-4-3-5-13(21-2)15(12)22-16(17)18/h3-5,8-11,16H,6-7H2,1-2H3,(H,19,20).
What are the key properties of N-(1-cyclopropylethyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
N-(1-cyclopropylethyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide has a molecular weight of 311.33 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclopropylethyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 75129047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).