[2-(4-fluorophenyl)-2-oxoethyl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate

C21H19FN2O3 — CID 7712766

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
SMILESCc1cc(/C=C(\C#N)C(=O)OCC(=O)c2ccc(F)cc2)c(C)n1C1CC1
InChIInChI=1S/C21H19FN2O3/c1-13-9-16(14(2)24(13)19-7-8-19)10-17(11-23)21(26)27-12-20(25)15-3-5-18(22)6-4-15/h3-6,9-10,19H,7-8,12H2,1-2H3/b17-10+
InChIKeySAUIFJVDUOPFCM-LICLKQGHSA-N
MW366.39 g/mol
LogP3.91
Rot. Bonds6

About [2-(4-fluorophenyl)-2-oxoethyl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate

[2-(4-fluorophenyl)-2-oxoethyl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate (PubChem CID 7712766) has the molecular formula C21H19FN2O3 and a molecular weight of 366.39 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
PubChem CID7712766
Molecular FormulaC21H19FN2O3
Molecular Weight366.39 g/mol
Exact Mass366.14
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
SMILESCc1cc(/C=C(\C#N)C(=O)OCC(=O)c2ccc(F)cc2)c(C)n1C1CC1
InChIInChI=1S/C21H19FN2O3/c1-13-9-16(14(2)24(13)19-7-8-19)10-17(11-23)21(26)27-12-20(25)15-3-5-18(22)6-4-15/h3-6,9-10,19H,7-8,12H2,1-2H3/b17-10+
InChIKeySAUIFJVDUOPFCM-LICLKQGHSA-N
XLogP3.91
TPSA72.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

phenacyl (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 7961499
[2-(4-fluorophenyl)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enoate
CID 7961416
[2-(cyclopropylamino)-2-oxoethyl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 7712794
[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate
CID 16510274
(2-anilino-2-oxoethyl) (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 7712795
[2-(4-fluorophenyl)-2-oxoethyl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 16509964
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8578202
[2-(N-methylanilino)-2-oxoethyl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 7712765
[2-(4-fluorophenyl)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672438
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 7712678
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 7712738
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (E)-2-cyano-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 7961455

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate (CID 7712766) is [2-(4-fluorophenyl)-2-oxoethyl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate is Cc1cc(/C=C(\C#N)C(=O)OCC(=O)c2ccc(F)cc2)c(C)n1C1CC1.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate?
The InChIKey is SAUIFJVDUOPFCM-LICLKQGHSA-N. The full InChI is InChI=1S/C21H19FN2O3/c1-13-9-16(14(2)24(13)19-7-8-19)10-17(11-23)21(26)27-12-20(25)15-3-5-18(22)6-4-15/h3-6,9-10,19H,7-8,12H2,1-2H3/b17-10+.
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate?
[2-(4-fluorophenyl)-2-oxoethyl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate has a molecular weight of 366.39 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate is sourced from PubChem (CID 7712766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).