2-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]acetic acid

C14H15NO3 — CID 3042743

IUPAC2-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]acetic acid
SMILESCOc1ccc(-n2c(C)ccc2CC(=O)O)cc1
InChIInChI=1S/C14H15NO3/c1-10-3-4-12(9-14(16)17)15(10)11-5-7-13(18-2)8-6-11/h3-8H,9H2,1-2H3,(H,16,17)
InChIKeySKIWLVPFPLMEHI-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.42
Rot. Bonds4

About 2-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]acetic acid

2-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]acetic acid (PubChem CID 3042743) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]acetic acid
PubChem CID3042743
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name2-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]acetic acid
SMILESCOc1ccc(-n2c(C)ccc2CC(=O)O)cc1
InChIInChI=1S/C14H15NO3/c1-10-3-4-12(9-14(16)17)15(10)11-5-7-13(18-2)8-6-11/h3-8H,9H2,1-2H3,(H,16,17)
InChIKeySKIWLVPFPLMEHI-UHFFFAOYSA-N
XLogP2.42
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
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 ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]acetic acid?
The IUPAC name of 2-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]acetic acid (CID 3042743) is 2-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]acetic acid?
The canonical SMILES for 2-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]acetic acid is COc1ccc(-n2c(C)ccc2CC(=O)O)cc1.
What is the InChIKey of 2-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]acetic acid?
The InChIKey is SKIWLVPFPLMEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-10-3-4-12(9-14(16)17)15(10)11-5-7-13(18-2)8-6-11/h3-8H,9H2,1-2H3,(H,16,17).
What are the key properties of 2-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]acetic acid?
2-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]acetic acid has a molecular weight of 245.28 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methoxyphenyl)-5-methylpyrrol-2-yl]acetic acid is sourced from PubChem (CID 3042743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).