ethyl 5-[3-[4-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]pentanoate

C18H20F3NO2 — CID 90990824

IUPACethyl 5-[3-[4-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]pentanoate
SMILESCCOC(=O)CCCCc1[nH]ccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H20F3NO2/c1-2-24-17(23)6-4-3-5-16-15(11-12-22-16)13-7-9-14(10-8-13)18(19,20)21/h7-12,22H,2-6H2,1H3
InChIKeyGGCLZVFCHNBLES-UHFFFAOYSA-N
MW339.36 g/mol
LogP4.98
Rot. Bonds7

About ethyl 5-[3-[4-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]pentanoate

ethyl 5-[3-[4-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]pentanoate (PubChem CID 90990824) has the molecular formula C18H20F3NO2 and a molecular weight of 339.36 g/mol. Its IUPAC name is ethyl 5-[3-[4-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]pentanoate.

Molecular Properties

Compound Nameethyl 5-[3-[4-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]pentanoate
PubChem CID90990824
Molecular FormulaC18H20F3NO2
Molecular Weight339.36 g/mol
Exact Mass339.14
IUPAC Nameethyl 5-[3-[4-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]pentanoate
SMILESCCOC(=O)CCCCc1[nH]ccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H20F3NO2/c1-2-24-17(23)6-4-3-5-16-15(11-12-22-16)13-7-9-14(10-8-13)18(19,20)21/h7-12,22H,2-6H2,1H3
InChIKeyGGCLZVFCHNBLES-UHFFFAOYSA-N
XLogP4.98
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-[4-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]pentanoate?
The IUPAC name of ethyl 5-[3-[4-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]pentanoate (CID 90990824) is ethyl 5-[3-[4-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]pentanoate.
What is the SMILES notation for ethyl 5-[3-[4-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]pentanoate?
The canonical SMILES for ethyl 5-[3-[4-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]pentanoate is CCOC(=O)CCCCc1[nH]ccc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 5-[3-[4-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]pentanoate?
The InChIKey is GGCLZVFCHNBLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3NO2/c1-2-24-17(23)6-4-3-5-16-15(11-12-22-16)13-7-9-14(10-8-13)18(19,20)21/h7-12,22H,2-6H2,1H3.
What are the key properties of ethyl 5-[3-[4-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]pentanoate?
ethyl 5-[3-[4-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]pentanoate has a molecular weight of 339.36 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-[4-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]pentanoate is sourced from PubChem (CID 90990824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).