ethyl 3-[1-[(4-hydroxyphenyl)methyl]-4-phenylpyrrol-3-yl]propanoate

C22H23NO3 — CID 23024736

IUPACethyl 3-[1-[(4-hydroxyphenyl)methyl]-4-phenylpyrrol-3-yl]propanoate
SMILESCCOC(=O)CCc1cn(Cc2ccc(O)cc2)cc1-c1ccccc1
InChIInChI=1S/C22H23NO3/c1-2-26-22(25)13-10-19-15-23(14-17-8-11-20(24)12-9-17)16-21(19)18-6-4-3-5-7-18/h3-9,11-12,15-16,24H,2,10,13-14H2,1H3
InChIKeyWLPDDSMOTCXSLJ-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.40
Rot. Bonds7

About ethyl 3-[1-[(4-hydroxyphenyl)methyl]-4-phenylpyrrol-3-yl]propanoate

ethyl 3-[1-[(4-hydroxyphenyl)methyl]-4-phenylpyrrol-3-yl]propanoate (PubChem CID 23024736) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is ethyl 3-[1-[(4-hydroxyphenyl)methyl]-4-phenylpyrrol-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[1-[(4-hydroxyphenyl)methyl]-4-phenylpyrrol-3-yl]propanoate
PubChem CID23024736
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Nameethyl 3-[1-[(4-hydroxyphenyl)methyl]-4-phenylpyrrol-3-yl]propanoate
SMILESCCOC(=O)CCc1cn(Cc2ccc(O)cc2)cc1-c1ccccc1
InChIInChI=1S/C22H23NO3/c1-2-26-22(25)13-10-19-15-23(14-17-8-11-20(24)12-9-17)16-21(19)18-6-4-3-5-7-18/h3-9,11-12,15-16,24H,2,10,13-14H2,1H3
InChIKeyWLPDDSMOTCXSLJ-UHFFFAOYSA-N
XLogP4.40
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-[(4-hydroxyphenyl)methyl]-4-phenylpyrrol-3-yl]propanoate?
The IUPAC name of ethyl 3-[1-[(4-hydroxyphenyl)methyl]-4-phenylpyrrol-3-yl]propanoate (CID 23024736) is ethyl 3-[1-[(4-hydroxyphenyl)methyl]-4-phenylpyrrol-3-yl]propanoate.
What is the SMILES notation for ethyl 3-[1-[(4-hydroxyphenyl)methyl]-4-phenylpyrrol-3-yl]propanoate?
The canonical SMILES for ethyl 3-[1-[(4-hydroxyphenyl)methyl]-4-phenylpyrrol-3-yl]propanoate is CCOC(=O)CCc1cn(Cc2ccc(O)cc2)cc1-c1ccccc1.
What is the InChIKey of ethyl 3-[1-[(4-hydroxyphenyl)methyl]-4-phenylpyrrol-3-yl]propanoate?
The InChIKey is WLPDDSMOTCXSLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3/c1-2-26-22(25)13-10-19-15-23(14-17-8-11-20(24)12-9-17)16-21(19)18-6-4-3-5-7-18/h3-9,11-12,15-16,24H,2,10,13-14H2,1H3.
What are the key properties of ethyl 3-[1-[(4-hydroxyphenyl)methyl]-4-phenylpyrrol-3-yl]propanoate?
ethyl 3-[1-[(4-hydroxyphenyl)methyl]-4-phenylpyrrol-3-yl]propanoate has a molecular weight of 349.43 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-[(4-hydroxyphenyl)methyl]-4-phenylpyrrol-3-yl]propanoate is sourced from PubChem (CID 23024736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).