[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(4-fluorophenyl)prop-2-enoate

C18H18FNO3 — CID 4242907

IUPAC[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(4-fluorophenyl)prop-2-enoate
SMILESCc1cc(C(=O)COC(=O)C=Cc2ccc(F)cc2)c(C)n1C
InChIInChI=1S/C18H18FNO3/c1-12-10-16(13(2)20(12)3)17(21)11-23-18(22)9-6-14-4-7-15(19)8-5-14/h4-10H,11H2,1-3H3
InChIKeyOREMULXHBQDEJP-UHFFFAOYSA-N
MW315.34 g/mol
LogP3.22
Rot. Bonds5

About [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(4-fluorophenyl)prop-2-enoate

[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(4-fluorophenyl)prop-2-enoate (PubChem CID 4242907) has the molecular formula C18H18FNO3 and a molecular weight of 315.34 g/mol. Its IUPAC name is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(4-fluorophenyl)prop-2-enoate
PubChem CID4242907
Molecular FormulaC18H18FNO3
Molecular Weight315.34 g/mol
Exact Mass315.13
IUPAC Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(4-fluorophenyl)prop-2-enoate
SMILESCc1cc(C(=O)COC(=O)C=Cc2ccc(F)cc2)c(C)n1C
InChIInChI=1S/C18H18FNO3/c1-12-10-16(13(2)20(12)3)17(21)11-23-18(22)9-6-14-4-7-15(19)8-5-14/h4-10H,11H2,1-3H3
InChIKeyOREMULXHBQDEJP-UHFFFAOYSA-N
XLogP3.22
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 53.22
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

[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 6087622
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(4-chlorophenyl)prop-2-enoate
CID 4311119
[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate
CID 3895825
[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8663769
[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-propylpyrrol-3-yl)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861347
[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 25411110
methyl 3-[3-[2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]oxyacetyl]-2,5-dimethylpyrrol-1-yl]propanoate
CID 8021424
methyl 3-[3-[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]-2,5-dimethylpyrrol-1-yl]propanoate
CID 7861604
[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 2477829
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate
CID 3302101
2-(5-fluoro-2-methylphenoxy)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 102975495

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(4-fluorophenyl)prop-2-enoate (CID 4242907) is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(4-fluorophenyl)prop-2-enoate is Cc1cc(C(=O)COC(=O)C=Cc2ccc(F)cc2)c(C)n1C.
What is the InChIKey of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(4-fluorophenyl)prop-2-enoate?
The InChIKey is OREMULXHBQDEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO3/c1-12-10-16(13(2)20(12)3)17(21)11-23-18(22)9-6-14-4-7-15(19)8-5-14/h4-10H,11H2,1-3H3.
What are the key properties of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(4-fluorophenyl)prop-2-enoate?
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(4-fluorophenyl)prop-2-enoate has a molecular weight of 315.34 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 4242907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).