3-[5-(4-methoxyphenyl)-1H-pyrrol-2-yl]propanoic acid

C14H15NO3 — CID 687913

IUPAC3-[5-(4-methoxyphenyl)-1H-pyrrol-2-yl]propanoic acid
SMILESCOc1ccc(-c2ccc(CCC(=O)O)[nH]2)cc1
InChIInChI=1S/C14H15NO3/c1-18-12-6-2-10(3-7-12)13-8-4-11(15-13)5-9-14(16)17/h2-4,6-8,15H,5,9H2,1H3,(H,16,17)
InChIKeyTWZMVQARIIRSDZ-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.71
Rot. Bonds5

About 3-[5-(4-methoxyphenyl)-1H-pyrrol-2-yl]propanoic acid

3-[5-(4-methoxyphenyl)-1H-pyrrol-2-yl]propanoic acid (PubChem CID 687913) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 3-[5-(4-methoxyphenyl)-1H-pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(4-methoxyphenyl)-1H-pyrrol-2-yl]propanoic acid
PubChem CID687913
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name3-[5-(4-methoxyphenyl)-1H-pyrrol-2-yl]propanoic acid
SMILESCOc1ccc(-c2ccc(CCC(=O)O)[nH]2)cc1
InChIInChI=1S/C14H15NO3/c1-18-12-6-2-10(3-7-12)13-8-4-11(15-13)5-9-14(16)17/h2-4,6-8,15H,5,9H2,1H3,(H,16,17)
InChIKeyTWZMVQARIIRSDZ-UHFFFAOYSA-N
XLogP2.71
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-methoxyphenyl)-1H-pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[5-(4-methoxyphenyl)-1H-pyrrol-2-yl]propanoic acid (CID 687913) is 3-[5-(4-methoxyphenyl)-1H-pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(4-methoxyphenyl)-1H-pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(4-methoxyphenyl)-1H-pyrrol-2-yl]propanoic acid is COc1ccc(-c2ccc(CCC(=O)O)[nH]2)cc1.
What is the InChIKey of 3-[5-(4-methoxyphenyl)-1H-pyrrol-2-yl]propanoic acid?
The InChIKey is TWZMVQARIIRSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-18-12-6-2-10(3-7-12)13-8-4-11(15-13)5-9-14(16)17/h2-4,6-8,15H,5,9H2,1H3,(H,16,17).
What are the key properties of 3-[5-(4-methoxyphenyl)-1H-pyrrol-2-yl]propanoic acid?
3-[5-(4-methoxyphenyl)-1H-pyrrol-2-yl]propanoic acid has a molecular weight of 245.28 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-methoxyphenyl)-1H-pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 687913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).