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

C31H32FNO4 — CID 10228851

IUPACethyl 2-ethoxy-3-[4-[2-[2-(4-fluorophenyl)-5-phenylpyrrol-1-yl]ethoxy]phenyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(OCCn2c(-c3ccccc3)ccc2-c2ccc(F)cc2)cc1)OCC
InChIInChI=1S/C31H32FNO4/c1-3-35-30(31(34)36-4-2)22-23-10-16-27(17-11-23)37-21-20-33-28(24-8-6-5-7-9-24)18-19-29(33)25-12-14-26(32)15-13-25/h5-19,30H,3-4,20-22H2,1-2H3
InChIKeyKKWZECKFOFFAFQ-UHFFFAOYSA-N
MW501.60 g/mol
LogP6.55
Rot. Bonds12

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

ethyl 2-ethoxy-3-[4-[2-[2-(4-fluorophenyl)-5-phenylpyrrol-1-yl]ethoxy]phenyl]propanoate (PubChem CID 10228851) has the molecular formula C31H32FNO4 and a molecular weight of 501.60 g/mol. Its IUPAC name is ethyl 2-ethoxy-3-[4-[2-[2-(4-fluorophenyl)-5-phenylpyrrol-1-yl]ethoxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-ethoxy-3-[4-[2-[2-(4-fluorophenyl)-5-phenylpyrrol-1-yl]ethoxy]phenyl]propanoate
PubChem CID10228851
Molecular FormulaC31H32FNO4
Molecular Weight501.60 g/mol
Exact Mass501.23
IUPAC Nameethyl 2-ethoxy-3-[4-[2-[2-(4-fluorophenyl)-5-phenylpyrrol-1-yl]ethoxy]phenyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(OCCn2c(-c3ccccc3)ccc2-c2ccc(F)cc2)cc1)OCC
InChIInChI=1S/C31H32FNO4/c1-3-35-30(31(34)36-4-2)22-23-10-16-27(17-11-23)37-21-20-33-28(24-8-6-5-7-9-24)18-19-29(33)25-12-14-26(32)15-13-25/h5-19,30H,3-4,20-22H2,1-2H3
InChIKeyKKWZECKFOFFAFQ-UHFFFAOYSA-N
XLogP6.55
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.60
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethoxy-3-[4-[2-[2-(4-fluorophenyl)-5-phenylpyrrol-1-yl]ethoxy]phenyl]propanoate?
The IUPAC name of ethyl 2-ethoxy-3-[4-[2-[2-(4-fluorophenyl)-5-phenylpyrrol-1-yl]ethoxy]phenyl]propanoate (CID 10228851) is ethyl 2-ethoxy-3-[4-[2-[2-(4-fluorophenyl)-5-phenylpyrrol-1-yl]ethoxy]phenyl]propanoate.
What is the SMILES notation for ethyl 2-ethoxy-3-[4-[2-[2-(4-fluorophenyl)-5-phenylpyrrol-1-yl]ethoxy]phenyl]propanoate?
The canonical SMILES for ethyl 2-ethoxy-3-[4-[2-[2-(4-fluorophenyl)-5-phenylpyrrol-1-yl]ethoxy]phenyl]propanoate is CCOC(=O)C(Cc1ccc(OCCn2c(-c3ccccc3)ccc2-c2ccc(F)cc2)cc1)OCC.
What is the InChIKey of ethyl 2-ethoxy-3-[4-[2-[2-(4-fluorophenyl)-5-phenylpyrrol-1-yl]ethoxy]phenyl]propanoate?
The InChIKey is KKWZECKFOFFAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FNO4/c1-3-35-30(31(34)36-4-2)22-23-10-16-27(17-11-23)37-21-20-33-28(24-8-6-5-7-9-24)18-19-29(33)25-12-14-26(32)15-13-25/h5-19,30H,3-4,20-22H2,1-2H3.
What are the key properties of ethyl 2-ethoxy-3-[4-[2-[2-(4-fluorophenyl)-5-phenylpyrrol-1-yl]ethoxy]phenyl]propanoate?
ethyl 2-ethoxy-3-[4-[2-[2-(4-fluorophenyl)-5-phenylpyrrol-1-yl]ethoxy]phenyl]propanoate has a molecular weight of 501.60 g/mol, XLogP of 6.55, 12 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-phenylpyrrol-1-yl]ethoxy]phenyl]propanoate is sourced from PubChem (CID 10228851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).