ethyl 3-(3,4-dimethyl-2-oxo-5-phenyl-1-prop-2-enylpyrrol-3-yl)propanoate

C20H25NO3 — CID 175442129

IUPACethyl 3-(3,4-dimethyl-2-oxo-5-phenyl-1-prop-2-enylpyrrol-3-yl)propanoate
SMILESC=CCN1C(=O)C(C)(CCC(=O)OCC)C(C)=C1c1ccccc1
InChIInChI=1S/C20H25NO3/c1-5-14-21-18(16-10-8-7-9-11-16)15(3)20(4,19(21)23)13-12-17(22)24-6-2/h5,7-11H,1,6,12-14H2,2-4H3
InChIKeyQIWCTSWBBVARQU-UHFFFAOYSA-N
MW327.42 g/mol
LogP3.80
Rot. Bonds7

About ethyl 3-(3,4-dimethyl-2-oxo-5-phenyl-1-prop-2-enylpyrrol-3-yl)propanoate

ethyl 3-(3,4-dimethyl-2-oxo-5-phenyl-1-prop-2-enylpyrrol-3-yl)propanoate (PubChem CID 175442129) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is ethyl 3-(3,4-dimethyl-2-oxo-5-phenyl-1-prop-2-enylpyrrol-3-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(3,4-dimethyl-2-oxo-5-phenyl-1-prop-2-enylpyrrol-3-yl)propanoate
PubChem CID175442129
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Nameethyl 3-(3,4-dimethyl-2-oxo-5-phenyl-1-prop-2-enylpyrrol-3-yl)propanoate
SMILESC=CCN1C(=O)C(C)(CCC(=O)OCC)C(C)=C1c1ccccc1
InChIInChI=1S/C20H25NO3/c1-5-14-21-18(16-10-8-7-9-11-16)15(3)20(4,19(21)23)13-12-17(22)24-6-2/h5,7-11H,1,6,12-14H2,2-4H3
InChIKeyQIWCTSWBBVARQU-UHFFFAOYSA-N
XLogP3.80
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[1-benzyl-5-(4-fluorophenyl)-3,4-dimethyl-2-oxopyrrol-3-yl]propanoate
CID 175442187
ethyl 3-(1-benzyl-3-methyl-2-oxoindol-3-yl)propanoate
CID 122370886
ethyl 3-(2,5-dioxo-1-prop-2-enyl-3H-1,4-benzodiazepin-4-yl)propanoate
CID 70067095
ethyl 3-[1-(4-tert-butylphenyl)-4-(2-ethoxy-2-oxoethyl)-5-(4-fluorophenyl)-3-methyl-2-oxopyrrol-3-yl]propanoate
CID 175442186
ethyl 1-benzyl-2-methyl-3,5-dioxo-4-prop-2-enylpyrazolidine-4-carboxylate
CID 102589141
ethyl 1,3-dioxo-2-prop-2-enylimidazo[1,5-a]quinoline-3a-carboxylate
CID 176893549
ethyl 3-[5,5-dibenzyl-3-(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propanoate
CID 121307903
ethyl 4-(4-phenylpyridin-1-ium-1-yl)butanoate
CID 97301878
ethyl 5-oxo-5-(4-phenylphenyl)pentanoate
CID 15728866
ethyl 3-methyl-2-oxo-4,5-diphenylcyclopent-3-ene-1-carboxylate
CID 73311477
ethyl 3-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)propanoate
CID 142874027
ethyl 2-(3-oxo-5-phenyl-1,4-thiazin-4-yl)acetate
CID 56766415

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,4-dimethyl-2-oxo-5-phenyl-1-prop-2-enylpyrrol-3-yl)propanoate?
The IUPAC name of ethyl 3-(3,4-dimethyl-2-oxo-5-phenyl-1-prop-2-enylpyrrol-3-yl)propanoate (CID 175442129) is ethyl 3-(3,4-dimethyl-2-oxo-5-phenyl-1-prop-2-enylpyrrol-3-yl)propanoate.
What is the SMILES notation for ethyl 3-(3,4-dimethyl-2-oxo-5-phenyl-1-prop-2-enylpyrrol-3-yl)propanoate?
The canonical SMILES for ethyl 3-(3,4-dimethyl-2-oxo-5-phenyl-1-prop-2-enylpyrrol-3-yl)propanoate is C=CCN1C(=O)C(C)(CCC(=O)OCC)C(C)=C1c1ccccc1.
What is the InChIKey of ethyl 3-(3,4-dimethyl-2-oxo-5-phenyl-1-prop-2-enylpyrrol-3-yl)propanoate?
The InChIKey is QIWCTSWBBVARQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3/c1-5-14-21-18(16-10-8-7-9-11-16)15(3)20(4,19(21)23)13-12-17(22)24-6-2/h5,7-11H,1,6,12-14H2,2-4H3.
What are the key properties of ethyl 3-(3,4-dimethyl-2-oxo-5-phenyl-1-prop-2-enylpyrrol-3-yl)propanoate?
ethyl 3-(3,4-dimethyl-2-oxo-5-phenyl-1-prop-2-enylpyrrol-3-yl)propanoate has a molecular weight of 327.42 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,4-dimethyl-2-oxo-5-phenyl-1-prop-2-enylpyrrol-3-yl)propanoate is sourced from PubChem (CID 175442129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).