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

C14H15NO3 — CID 174516257

IUPACmethyl 3-[3-(4-hydroxyphenyl)pyrrol-1-yl]propanoate
SMILESCOC(=O)CCn1ccc(-c2ccc(O)cc2)c1
InChIInChI=1S/C14H15NO3/c1-18-14(17)7-9-15-8-6-12(10-15)11-2-4-13(16)5-3-11/h2-6,8,10,16H,7,9H2,1H3
InChIKeyMCBUVVBSCJYVTH-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.42
Rot. Bonds4

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

methyl 3-[3-(4-hydroxyphenyl)pyrrol-1-yl]propanoate (PubChem CID 174516257) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is methyl 3-[3-(4-hydroxyphenyl)pyrrol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-(4-hydroxyphenyl)pyrrol-1-yl]propanoate
PubChem CID174516257
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Namemethyl 3-[3-(4-hydroxyphenyl)pyrrol-1-yl]propanoate
SMILESCOC(=O)CCn1ccc(-c2ccc(O)cc2)c1
InChIInChI=1S/C14H15NO3/c1-18-14(17)7-9-15-8-6-12(10-15)11-2-4-13(16)5-3-11/h2-6,8,10,16H,7,9H2,1H3
InChIKeyMCBUVVBSCJYVTH-UHFFFAOYSA-N
XLogP2.42
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(4-hydroxyphenyl)pyrrol-1-yl]propanoate?
The IUPAC name of methyl 3-[3-(4-hydroxyphenyl)pyrrol-1-yl]propanoate (CID 174516257) is methyl 3-[3-(4-hydroxyphenyl)pyrrol-1-yl]propanoate.
What is the SMILES notation for methyl 3-[3-(4-hydroxyphenyl)pyrrol-1-yl]propanoate?
The canonical SMILES for methyl 3-[3-(4-hydroxyphenyl)pyrrol-1-yl]propanoate is COC(=O)CCn1ccc(-c2ccc(O)cc2)c1.
What is the InChIKey of methyl 3-[3-(4-hydroxyphenyl)pyrrol-1-yl]propanoate?
The InChIKey is MCBUVVBSCJYVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-18-14(17)7-9-15-8-6-12(10-15)11-2-4-13(16)5-3-11/h2-6,8,10,16H,7,9H2,1H3.
What are the key properties of methyl 3-[3-(4-hydroxyphenyl)pyrrol-1-yl]propanoate?
methyl 3-[3-(4-hydroxyphenyl)pyrrol-1-yl]propanoate has a molecular weight of 245.28 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(4-hydroxyphenyl)pyrrol-1-yl]propanoate is sourced from PubChem (CID 174516257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).