ethyl 2-ethoxy-3-[4-[2-[2-(4-fluorophenyl)-5-methylpyrrol-1-yl]ethoxy]phenyl]propanoate

C26H30FNO4 — CID 22168703

IUPACethyl 2-ethoxy-3-[4-[2-[2-(4-fluorophenyl)-5-methylpyrrol-1-yl]ethoxy]phenyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(OCCn2c(C)ccc2-c2ccc(F)cc2)cc1)OCC
InChIInChI=1S/C26H30FNO4/c1-4-30-25(26(29)31-5-2)18-20-7-13-23(14-8-20)32-17-16-28-19(3)6-15-24(28)21-9-11-22(27)12-10-21/h6-15,25H,4-5,16-18H2,1-3H3
InChIKeyZKWMNGJCVANQHJ-UHFFFAOYSA-N
MW439.53 g/mol
LogP5.19
Rot. Bonds11

About ethyl 2-ethoxy-3-[4-[2-[2-(4-fluorophenyl)-5-methylpyrrol-1-yl]ethoxy]phenyl]propanoate

ethyl 2-ethoxy-3-[4-[2-[2-(4-fluorophenyl)-5-methylpyrrol-1-yl]ethoxy]phenyl]propanoate (PubChem CID 22168703) has the molecular formula C26H30FNO4 and a molecular weight of 439.53 g/mol. Its IUPAC name is ethyl 2-ethoxy-3-[4-[2-[2-(4-fluorophenyl)-5-methylpyrrol-1-yl]ethoxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-ethoxy-3-[4-[2-[2-(4-fluorophenyl)-5-methylpyrrol-1-yl]ethoxy]phenyl]propanoate
PubChem CID22168703
Molecular FormulaC26H30FNO4
Molecular Weight439.53 g/mol
Exact Mass439.22
IUPAC Nameethyl 2-ethoxy-3-[4-[2-[2-(4-fluorophenyl)-5-methylpyrrol-1-yl]ethoxy]phenyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(OCCn2c(C)ccc2-c2ccc(F)cc2)cc1)OCC
InChIInChI=1S/C26H30FNO4/c1-4-30-25(26(29)31-5-2)18-20-7-13-23(14-8-20)32-17-16-28-19(3)6-15-24(28)21-9-11-22(27)12-10-21/h6-15,25H,4-5,16-18H2,1-3H3
InChIKeyZKWMNGJCVANQHJ-UHFFFAOYSA-N
XLogP5.19
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.53
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_C(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethoxy-3-[4-[2-[2-(4-fluorophenyl)-5-methylpyrrol-1-yl]ethoxy]phenyl]propanoate?
The IUPAC name of ethyl 2-ethoxy-3-[4-[2-[2-(4-fluorophenyl)-5-methylpyrrol-1-yl]ethoxy]phenyl]propanoate (CID 22168703) is ethyl 2-ethoxy-3-[4-[2-[2-(4-fluorophenyl)-5-methylpyrrol-1-yl]ethoxy]phenyl]propanoate.
What is the SMILES notation for ethyl 2-ethoxy-3-[4-[2-[2-(4-fluorophenyl)-5-methylpyrrol-1-yl]ethoxy]phenyl]propanoate?
The canonical SMILES for ethyl 2-ethoxy-3-[4-[2-[2-(4-fluorophenyl)-5-methylpyrrol-1-yl]ethoxy]phenyl]propanoate is CCOC(=O)C(Cc1ccc(OCCn2c(C)ccc2-c2ccc(F)cc2)cc1)OCC.
What is the InChIKey of ethyl 2-ethoxy-3-[4-[2-[2-(4-fluorophenyl)-5-methylpyrrol-1-yl]ethoxy]phenyl]propanoate?
The InChIKey is ZKWMNGJCVANQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FNO4/c1-4-30-25(26(29)31-5-2)18-20-7-13-23(14-8-20)32-17-16-28-19(3)6-15-24(28)21-9-11-22(27)12-10-21/h6-15,25H,4-5,16-18H2,1-3H3.
What are the key properties of ethyl 2-ethoxy-3-[4-[2-[2-(4-fluorophenyl)-5-methylpyrrol-1-yl]ethoxy]phenyl]propanoate?
ethyl 2-ethoxy-3-[4-[2-[2-(4-fluorophenyl)-5-methylpyrrol-1-yl]ethoxy]phenyl]propanoate has a molecular weight of 439.53 g/mol, XLogP of 5.19, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethoxy-3-[4-[2-[2-(4-fluorophenyl)-5-methylpyrrol-1-yl]ethoxy]phenyl]propanoate is sourced from PubChem (CID 22168703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).