[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate

C22H24FNO4 — CID 4005909

IUPAC[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate
SMILESCc1cc(C(=O)COC(=O)C=Cc2cccc(F)c2)c(C)n1CC1CCCO1
InChIInChI=1S/C22H24FNO4/c1-15-11-20(16(2)24(15)13-19-7-4-10-27-19)21(25)14-28-22(26)9-8-17-5-3-6-18(23)12-17/h3,5-6,8-9,11-12,19H,4,7,10,13-14H2,1-2H3
InChIKeyGPYNWJZYYJVXMF-UHFFFAOYSA-N
MW385.44 g/mol
LogP3.86
Rot. Bonds7

About [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate

[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate (PubChem CID 4005909) has the molecular formula C22H24FNO4 and a molecular weight of 385.44 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate
PubChem CID4005909
Molecular FormulaC22H24FNO4
Molecular Weight385.44 g/mol
Exact Mass385.17
IUPAC Name[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate
SMILESCc1cc(C(=O)COC(=O)C=Cc2cccc(F)c2)c(C)n1CC1CCCO1
InChIInChI=1S/C22H24FNO4/c1-15-11-20(16(2)24(15)13-19-7-4-10-27-19)21(25)14-28-22(26)9-8-17-5-3-6-18(23)12-17/h3,5-6,8-9,11-12,19H,4,7,10,13-14H2,1-2H3
InChIKeyGPYNWJZYYJVXMF-UHFFFAOYSA-N
XLogP3.86
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7767149
[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 4302289
[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(4-methoxyphenyl)prop-2-enoate
CID 3985739
[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852533
[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 3409717
[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate
CID 7420325
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 7372453
[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 4658098
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] (E)-3-(5-chlorothiophen-2-yl)prop-2-enoate
CID 42102114
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850543
methyl 3-[3-[2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]oxyacetyl]-2,5-dimethylpyrrol-1-yl]propanoate
CID 8021424
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021390

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate (CID 4005909) is [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate is Cc1cc(C(=O)COC(=O)C=Cc2cccc(F)c2)c(C)n1CC1CCCO1.
What is the InChIKey of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate?
The InChIKey is GPYNWJZYYJVXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO4/c1-15-11-20(16(2)24(15)13-19-7-4-10-27-19)21(25)14-28-22(26)9-8-17-5-3-6-18(23)12-17/h3,5-6,8-9,11-12,19H,4,7,10,13-14H2,1-2H3.
What are the key properties of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate?
[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate has a molecular weight of 385.44 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 4005909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).