(E)-N-[2-(difluoromethoxy)phenyl]-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enamide

C22H20F2N2O2 — CID 18284123

IUPAC(E)-N-[2-(difluoromethoxy)phenyl]-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enamide
SMILESCc1cc(/C=C/C(=O)Nc2ccccc2OC(F)F)c(C)n1-c1ccccc1
InChIInChI=1S/C22H20F2N2O2/c1-15-14-17(16(2)26(15)18-8-4-3-5-9-18)12-13-21(27)25-19-10-6-7-11-20(19)28-22(23)24/h3-14,22H,1-2H3,(H,25,27)/b13-12+
InChIKeyQGSQYANYDANCSW-OUKQBFOZSA-N
MW382.41 g/mol
LogP5.35
Rot. Bonds6

About (E)-N-[2-(difluoromethoxy)phenyl]-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enamide

(E)-N-[2-(difluoromethoxy)phenyl]-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enamide (PubChem CID 18284123) has the molecular formula C22H20F2N2O2 and a molecular weight of 382.41 g/mol. Its IUPAC name is (E)-N-[2-(difluoromethoxy)phenyl]-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(difluoromethoxy)phenyl]-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enamide
PubChem CID18284123
Molecular FormulaC22H20F2N2O2
Molecular Weight382.41 g/mol
Exact Mass382.15
IUPAC Name(E)-N-[2-(difluoromethoxy)phenyl]-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enamide
SMILESCc1cc(/C=C/C(=O)Nc2ccccc2OC(F)F)c(C)n1-c1ccccc1
InChIInChI=1S/C22H20F2N2O2/c1-15-14-17(16(2)26(15)18-8-4-3-5-9-18)12-13-21(27)25-19-10-6-7-11-20(19)28-22(23)24/h3-14,22H,1-2H3,(H,25,27)/b13-12+
InChIKeyQGSQYANYDANCSW-OUKQBFOZSA-N
XLogP5.35
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.41
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[2-(difluoromethoxy)phenyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 26894983
(E)-N-(2,6-diethylphenyl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enamide
CID 18266697
(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-pyridin-3-ylprop-2-enamide
CID 26817365
(E)-N-[2-(difluoromethoxy)phenyl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 37313804
(E)-N-[2-(difluoromethoxy)phenyl]-3-(2-nitrophenyl)prop-2-enamide
CID 17395073
N-[2-(difluoromethoxy)phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 102603110
N-cyclopropyl-4-[[(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enoyl]amino]benzamide
CID 18230757
(E)-N-(2,4-dibromophenyl)-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 16591585
(E)-N-(5-chloro-2,4-dimethoxyphenyl)-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 16594479
(E)-3-[2-(difluoromethoxy)phenyl]-N-[3-(methylcarbamoylamino)phenyl]prop-2-enamide
CID 36824573
N-[2-(difluoromethoxy)phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 953075
(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 43000304

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(difluoromethoxy)phenyl]-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(difluoromethoxy)phenyl]-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enamide (CID 18284123) is (E)-N-[2-(difluoromethoxy)phenyl]-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(difluoromethoxy)phenyl]-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(difluoromethoxy)phenyl]-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enamide is Cc1cc(/C=C/C(=O)Nc2ccccc2OC(F)F)c(C)n1-c1ccccc1.
What is the InChIKey of (E)-N-[2-(difluoromethoxy)phenyl]-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enamide?
The InChIKey is QGSQYANYDANCSW-OUKQBFOZSA-N. The full InChI is InChI=1S/C22H20F2N2O2/c1-15-14-17(16(2)26(15)18-8-4-3-5-9-18)12-13-21(27)25-19-10-6-7-11-20(19)28-22(23)24/h3-14,22H,1-2H3,(H,25,27)/b13-12+.
What are the key properties of (E)-N-[2-(difluoromethoxy)phenyl]-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enamide?
(E)-N-[2-(difluoromethoxy)phenyl]-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enamide has a molecular weight of 382.41 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(difluoromethoxy)phenyl]-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enamide is sourced from PubChem (CID 18284123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).