methyl 3-[3-[2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]oxyacetyl]-2,5-dimethylpyrrol-1-yl]propanoate

C21H22FNO5 — CID 8021424

IUPACmethyl 3-[3-[2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]oxyacetyl]-2,5-dimethylpyrrol-1-yl]propanoate
SMILESCOC(=O)CCn1c(C)cc(C(=O)COC(=O)/C=C/c2cccc(F)c2)c1C
InChIInChI=1S/C21H22FNO5/c1-14-11-18(15(2)23(14)10-9-20(25)27-3)19(24)13-28-21(26)8-7-16-5-4-6-17(22)12-16/h4-8,11-12H,9-10,13H2,1-3H3/b8-7+
InChIKeyZVQBRTFVCKOUJO-BQYQJAHWSA-N
MW387.41 g/mol
LogP3.25
Rot. Bonds8

About methyl 3-[3-[2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]oxyacetyl]-2,5-dimethylpyrrol-1-yl]propanoate

methyl 3-[3-[2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]oxyacetyl]-2,5-dimethylpyrrol-1-yl]propanoate (PubChem CID 8021424) has the molecular formula C21H22FNO5 and a molecular weight of 387.41 g/mol. Its IUPAC name is methyl 3-[3-[2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]oxyacetyl]-2,5-dimethylpyrrol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]oxyacetyl]-2,5-dimethylpyrrol-1-yl]propanoate
PubChem CID8021424
Molecular FormulaC21H22FNO5
Molecular Weight387.41 g/mol
Exact Mass387.15
IUPAC Namemethyl 3-[3-[2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]oxyacetyl]-2,5-dimethylpyrrol-1-yl]propanoate
SMILESCOC(=O)CCn1c(C)cc(C(=O)COC(=O)/C=C/c2cccc(F)c2)c1C
InChIInChI=1S/C21H22FNO5/c1-14-11-18(15(2)23(14)10-9-20(25)27-3)19(24)13-28-21(26)8-7-16-5-4-6-17(22)12-16/h4-8,11-12H,9-10,13H2,1-3H3/b8-7+
InChIKeyZVQBRTFVCKOUJO-BQYQJAHWSA-N
XLogP3.25
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[3-[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]-2,5-dimethylpyrrol-1-yl]propanoate
CID 7861604
methyl 3-[2,5-dimethyl-3-[2-[(E)-3-(2-methylphenyl)prop-2-enoyl]oxyacetyl]pyrrol-1-yl]propanoate
CID 7850377
[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate
CID 4005909
[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate
CID 3895825
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(4-fluorophenyl)prop-2-enoate
CID 4242907
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861347
methyl 3-[3-[2-[(2S)-2-hydroxy-2-phenylacetyl]oxyacetyl]-2,5-dimethylpyrrol-1-yl]propanoate
CID 7834335
[2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 7726178
[2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4,4,4-trifluoro-3-hydroxy-3-phenylbutanoate
CID 42930682
[2-(methylamino)-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate
CID 3394995
[2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7587102
[2-(2-acetylhydrazinyl)-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021224

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]oxyacetyl]-2,5-dimethylpyrrol-1-yl]propanoate?
The IUPAC name of methyl 3-[3-[2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]oxyacetyl]-2,5-dimethylpyrrol-1-yl]propanoate (CID 8021424) is methyl 3-[3-[2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]oxyacetyl]-2,5-dimethylpyrrol-1-yl]propanoate.
What is the SMILES notation for methyl 3-[3-[2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]oxyacetyl]-2,5-dimethylpyrrol-1-yl]propanoate?
The canonical SMILES for methyl 3-[3-[2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]oxyacetyl]-2,5-dimethylpyrrol-1-yl]propanoate is COC(=O)CCn1c(C)cc(C(=O)COC(=O)/C=C/c2cccc(F)c2)c1C.
What is the InChIKey of methyl 3-[3-[2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]oxyacetyl]-2,5-dimethylpyrrol-1-yl]propanoate?
The InChIKey is ZVQBRTFVCKOUJO-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H22FNO5/c1-14-11-18(15(2)23(14)10-9-20(25)27-3)19(24)13-28-21(26)8-7-16-5-4-6-17(22)12-16/h4-8,11-12H,9-10,13H2,1-3H3/b8-7+.
What are the key properties of methyl 3-[3-[2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]oxyacetyl]-2,5-dimethylpyrrol-1-yl]propanoate?
methyl 3-[3-[2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]oxyacetyl]-2,5-dimethylpyrrol-1-yl]propanoate has a molecular weight of 387.41 g/mol, XLogP of 3.25, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]oxyacetyl]-2,5-dimethylpyrrol-1-yl]propanoate is sourced from PubChem (CID 8021424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).