ethyl 3-[1-(4-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate

C22H23NO4 — CID 70685293

IUPACethyl 3-[1-(4-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate
SMILESCCOC(=O)CCc1ccc(-c2ccc(OC)cc2)n1-c1ccc(O)cc1
InChIInChI=1S/C22H23NO4/c1-3-27-22(25)15-9-18-8-14-21(16-4-12-20(26-2)13-5-16)23(18)17-6-10-19(24)11-7-17/h4-8,10-14,24H,3,9,15H2,1-2H3
InChIKeyVPDGQHWYIOCWNE-UHFFFAOYSA-N
MW365.43 g/mol
LogP4.35
Rot. Bonds7

About ethyl 3-[1-(4-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate

ethyl 3-[1-(4-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate (PubChem CID 70685293) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is ethyl 3-[1-(4-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[1-(4-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate
PubChem CID70685293
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Nameethyl 3-[1-(4-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate
SMILESCCOC(=O)CCc1ccc(-c2ccc(OC)cc2)n1-c1ccc(O)cc1
InChIInChI=1S/C22H23NO4/c1-3-27-22(25)15-9-18-8-14-21(16-4-12-20(26-2)13-5-16)23(18)17-6-10-19(24)11-7-17/h4-8,10-14,24H,3,9,15H2,1-2H3
InChIKeyVPDGQHWYIOCWNE-UHFFFAOYSA-N
XLogP4.35
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Related Compounds

(1-Benzyl-5-methoxy-2-methyl-1H-indol-3-yl)acetic acid
CID 1372
Cinmetacin
CID 6433761
3-[1-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]propanoic acid
CID 708056
3-[1-(2-Hydroxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 954456
ethyl 5-hydroxy-1-(4-methoxyphenyl)-2-propyl-1H-indole-3-carboxylate
CID 1983171
3-[1-(4-acetylphenyl)-5-(4-methoxyphenyl)-1H-pyrrol-2-yl]propanoic acid
CID 2083607
6-[4-(4-Methoxy-phenyl)-6-phenyl-pyridin-2-yloxy]-2-methyl-hexanoic acid
CID 10046878
6-[6-(3-Methoxy-phenyl)-4-phenyl-pyridin-2-yloxy]-hexanoic acid
CID 10340408
6-[4-(3-Methoxy-phenyl)-6-phenyl-pyridin-2-yloxy]-2-methyl-hexanoic acid
CID 10341242
7-(4,6-Diphenyl-pyridin-2-yloxy)-heptanoic acid
CID 10474602
6-[6-(4-Methoxy-phenyl)-4-phenyl-pyridin-2-yloxy]-hexanoic acid
CID 11741184
3-(2-(2-(benzyloxy)phenyl)-5-methyl-1H-pyrrol-1-yl)benzoic acid
CID 44413109

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-(4-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate?
The IUPAC name of ethyl 3-[1-(4-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate (CID 70685293) is ethyl 3-[1-(4-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[1-(4-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate?
The canonical SMILES for ethyl 3-[1-(4-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate is CCOC(=O)CCc1ccc(-c2ccc(OC)cc2)n1-c1ccc(O)cc1.
What is the InChIKey of ethyl 3-[1-(4-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate?
The InChIKey is VPDGQHWYIOCWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4/c1-3-27-22(25)15-9-18-8-14-21(16-4-12-20(26-2)13-5-16)23(18)17-6-10-19(24)11-7-17/h4-8,10-14,24H,3,9,15H2,1-2H3.
What are the key properties of ethyl 3-[1-(4-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate?
ethyl 3-[1-(4-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate has a molecular weight of 365.43 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-(4-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate is sourced from PubChem (CID 70685293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).