(E)-1-(2,4-difluorophenyl)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-en-1-one

C19H16F2N2O2 — CID 9211966

IUPAC(E)-1-(2,4-difluorophenyl)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-en-1-one
SMILESCc1cc(-n2c(C)cc(/C=C/C(=O)c3ccc(F)cc3F)c2C)no1
InChIInChI=1S/C19H16F2N2O2/c1-11-8-14(13(3)23(11)19-9-12(2)25-22-19)4-7-18(24)16-6-5-15(20)10-17(16)21/h4-10H,1-3H3/b7-4+
InChIKeyPPAFWQGHSYKBIZ-QPJJXVBHSA-N
MW342.35 g/mol
LogP4.56
Rot. Bonds4

About (E)-1-(2,4-difluorophenyl)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-en-1-one

(E)-1-(2,4-difluorophenyl)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-en-1-one (PubChem CID 9211966) has the molecular formula C19H16F2N2O2 and a molecular weight of 342.35 g/mol. Its IUPAC name is (E)-1-(2,4-difluorophenyl)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,4-difluorophenyl)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-en-1-one
PubChem CID9211966
Molecular FormulaC19H16F2N2O2
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name(E)-1-(2,4-difluorophenyl)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-en-1-one
SMILESCc1cc(-n2c(C)cc(/C=C/C(=O)c3ccc(F)cc3F)c2C)no1
InChIInChI=1S/C19H16F2N2O2/c1-11-8-14(13(3)23(11)19-9-12(2)25-22-19)4-7-18(24)16-6-5-15(20)10-17(16)21/h4-10H,1-3H3/b7-4+
InChIKeyPPAFWQGHSYKBIZ-QPJJXVBHSA-N
XLogP4.56
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 54.56
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

(E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-1-(2-fluorophenyl)prop-2-en-1-one
CID 9185241
3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoic acid
CID 4961820
(E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-N-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 166195501
2-[(E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoyl]oxyethyl benzoate
CID 43022303
2-[(2,4-difluorophenyl)methyl-methylamino]-1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]ethanone
CID 55542900
(E)-1-(2,4-difluorophenyl)-3-(4-methylphenyl)prop-2-en-1-one
CID 8826849
(E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-N-(3-phenylprop-2-ynyl)prop-2-enamide
CID 24669070
(E)-1-(2,4-difluorophenyl)-3-(2,5-dimethylphenyl)prop-2-en-1-one
CID 7945631
1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(4-fluorophenyl)sulfanylethanone
CID 2672240
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate
CID 9384182
N-[(Z)-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]methylideneamino]-2-(3-fluorophenoxy)acetamide
CID 9146150
(E)-N-[(3R)-1-benzylpyrrolidin-3-yl]-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enamide
CID 9488599

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,4-difluorophenyl)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(2,4-difluorophenyl)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-en-1-one (CID 9211966) is (E)-1-(2,4-difluorophenyl)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,4-difluorophenyl)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,4-difluorophenyl)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-en-1-one is Cc1cc(-n2c(C)cc(/C=C/C(=O)c3ccc(F)cc3F)c2C)no1.
What is the InChIKey of (E)-1-(2,4-difluorophenyl)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-en-1-one?
The InChIKey is PPAFWQGHSYKBIZ-QPJJXVBHSA-N. The full InChI is InChI=1S/C19H16F2N2O2/c1-11-8-14(13(3)23(11)19-9-12(2)25-22-19)4-7-18(24)16-6-5-15(20)10-17(16)21/h4-10H,1-3H3/b7-4+.
What are the key properties of (E)-1-(2,4-difluorophenyl)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-en-1-one?
(E)-1-(2,4-difluorophenyl)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-en-1-one has a molecular weight of 342.35 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,4-difluorophenyl)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-en-1-one is sourced from PubChem (CID 9211966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).