(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]prop-2-enamide

C23H24F2N2O4 — CID 55749846

IUPAC(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]prop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)NC(CN2CCCC2=O)c2ccccc2)c1OC(F)F
InChIInChI=1S/C23H24F2N2O4/c1-30-19-10-5-9-17(22(19)31-23(24)25)12-13-20(28)26-18(16-7-3-2-4-8-16)15-27-14-6-11-21(27)29/h2-5,7-10,12-13,18,23H,6,11,14-15H2,1H3,(H,26,28)/b13-12+
InChIKeyXQIIQXPPYUXMMF-OUKQBFOZSA-N
MW430.45 g/mol
LogP3.79
Rot. Bonds9

About (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]prop-2-enamide

(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]prop-2-enamide (PubChem CID 55749846) has the molecular formula C23H24F2N2O4 and a molecular weight of 430.45 g/mol. Its IUPAC name is (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]prop-2-enamide
PubChem CID55749846
Molecular FormulaC23H24F2N2O4
Molecular Weight430.45 g/mol
Exact Mass430.17
IUPAC Name(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]prop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)NC(CN2CCCC2=O)c2ccccc2)c1OC(F)F
InChIInChI=1S/C23H24F2N2O4/c1-30-19-10-5-9-17(22(19)31-23(24)25)12-13-20(28)26-18(16-7-3-2-4-8-16)15-27-14-6-11-21(27)29/h2-5,7-10,12-13,18,23H,6,11,14-15H2,1H3,(H,26,28)/b13-12+
InChIKeyXQIIQXPPYUXMMF-OUKQBFOZSA-N
XLogP3.79
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[3-(2-oxoazepan-1-yl)propyl]prop-2-enamide
CID 94550209
3-methoxy-N-[(1R)-2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]benzamide
CID 94198349
(E)-3-[2-(difluoromethoxy)phenyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 39888645
3-methoxy-N-[(1R)-2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]thiophene-2-carboxamide
CID 96549349
[(2R)-2-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium
CID 8936521
N-(1-cyclopropylethyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 75129047
(E)-N-[(1S)-2-hydroxy-1-phenylethyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 110001866
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(2-methyl-3-piperidin-1-ylpropyl)prop-2-enamide
CID 55980532
3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]prop-2-enamide
CID 55908254
(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
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 8837014

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]prop-2-enamide?
The IUPAC name of (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]prop-2-enamide (CID 55749846) is (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]prop-2-enamide is COc1cccc(/C=C/C(=O)NC(CN2CCCC2=O)c2ccccc2)c1OC(F)F.
What is the InChIKey of (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]prop-2-enamide?
The InChIKey is XQIIQXPPYUXMMF-OUKQBFOZSA-N. The full InChI is InChI=1S/C23H24F2N2O4/c1-30-19-10-5-9-17(22(19)31-23(24)25)12-13-20(28)26-18(16-7-3-2-4-8-16)15-27-14-6-11-21(27)29/h2-5,7-10,12-13,18,23H,6,11,14-15H2,1H3,(H,26,28)/b13-12+.
What are the key properties of (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]prop-2-enamide?
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]prop-2-enamide has a molecular weight of 430.45 g/mol, XLogP of 3.79, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]prop-2-enamide is sourced from PubChem (CID 55749846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).