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

C23H25NO4 — CID 70687440

IUPACethyl 3-[1-(4-hydroxy-2-methylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate
SMILESCCOC(=O)CCc1ccc(-c2ccc(OC)cc2)n1-c1ccc(O)cc1C
InChIInChI=1S/C23H25NO4/c1-4-28-23(26)14-8-18-7-12-22(17-5-10-20(27-3)11-6-17)24(18)21-13-9-19(25)15-16(21)2/h5-7,9-13,15,25H,4,8,14H2,1-3H3
InChIKeyYCDAXIPPWMQOJU-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.66
Rot. Bonds7

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

ethyl 3-[1-(4-hydroxy-2-methylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate (PubChem CID 70687440) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is ethyl 3-[1-(4-hydroxy-2-methylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[1-(4-hydroxy-2-methylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate
PubChem CID70687440
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Nameethyl 3-[1-(4-hydroxy-2-methylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate
SMILESCCOC(=O)CCc1ccc(-c2ccc(OC)cc2)n1-c1ccc(O)cc1C
InChIInChI=1S/C23H25NO4/c1-4-28-23(26)14-8-18-7-12-22(17-5-10-20(27-3)11-6-17)24(18)21-13-9-19(25)15-16(21)2/h5-7,9-13,15,25H,4,8,14H2,1-3H3
InChIKeyYCDAXIPPWMQOJU-UHFFFAOYSA-N
XLogP4.66
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.66
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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-(4-hydroxy-2-methylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate?
The IUPAC name of ethyl 3-[1-(4-hydroxy-2-methylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate (CID 70687440) is ethyl 3-[1-(4-hydroxy-2-methylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[1-(4-hydroxy-2-methylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate?
The canonical SMILES for ethyl 3-[1-(4-hydroxy-2-methylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate is CCOC(=O)CCc1ccc(-c2ccc(OC)cc2)n1-c1ccc(O)cc1C.
What is the InChIKey of ethyl 3-[1-(4-hydroxy-2-methylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate?
The InChIKey is YCDAXIPPWMQOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4/c1-4-28-23(26)14-8-18-7-12-22(17-5-10-20(27-3)11-6-17)24(18)21-13-9-19(25)15-16(21)2/h5-7,9-13,15,25H,4,8,14H2,1-3H3.
What are the key properties of ethyl 3-[1-(4-hydroxy-2-methylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate?
ethyl 3-[1-(4-hydroxy-2-methylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate has a molecular weight of 379.46 g/mol, XLogP of 4.66, 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-hydroxy-2-methylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate is sourced from PubChem (CID 70687440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).