2-[3-(4-methoxybenzoyl)pyrrol-1-yl]acetic acid

C14H13NO4 — CID 10967201

IUPAC2-[3-(4-methoxybenzoyl)pyrrol-1-yl]acetic acid
SMILESCOc1ccc(C(=O)c2ccn(CC(=O)O)c2)cc1
InChIInChI=1S/C14H13NO4/c1-19-12-4-2-10(3-5-12)14(18)11-6-7-15(8-11)9-13(16)17/h2-8H,9H2,1H3,(H,16,17)
InChIKeyZAFAHFJMMWUPEV-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.81
Rot. Bonds5

About 2-[3-(4-methoxybenzoyl)pyrrol-1-yl]acetic acid

2-[3-(4-methoxybenzoyl)pyrrol-1-yl]acetic acid (PubChem CID 10967201) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is 2-[3-(4-methoxybenzoyl)pyrrol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-methoxybenzoyl)pyrrol-1-yl]acetic acid
PubChem CID10967201
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Name2-[3-(4-methoxybenzoyl)pyrrol-1-yl]acetic acid
SMILESCOc1ccc(C(=O)c2ccn(CC(=O)O)c2)cc1
InChIInChI=1S/C14H13NO4/c1-19-12-4-2-10(3-5-12)14(18)11-6-7-15(8-11)9-13(16)17/h2-8H,9H2,1H3,(H,16,17)
InChIKeyZAFAHFJMMWUPEV-UHFFFAOYSA-N
XLogP1.81
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methoxybenzoyl)pyrrol-1-yl]acetic acid?
The IUPAC name of 2-[3-(4-methoxybenzoyl)pyrrol-1-yl]acetic acid (CID 10967201) is 2-[3-(4-methoxybenzoyl)pyrrol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(4-methoxybenzoyl)pyrrol-1-yl]acetic acid?
The canonical SMILES for 2-[3-(4-methoxybenzoyl)pyrrol-1-yl]acetic acid is COc1ccc(C(=O)c2ccn(CC(=O)O)c2)cc1.
What is the InChIKey of 2-[3-(4-methoxybenzoyl)pyrrol-1-yl]acetic acid?
The InChIKey is ZAFAHFJMMWUPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4/c1-19-12-4-2-10(3-5-12)14(18)11-6-7-15(8-11)9-13(16)17/h2-8H,9H2,1H3,(H,16,17).
What are the key properties of 2-[3-(4-methoxybenzoyl)pyrrol-1-yl]acetic acid?
2-[3-(4-methoxybenzoyl)pyrrol-1-yl]acetic acid has a molecular weight of 259.26 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methoxybenzoyl)pyrrol-1-yl]acetic acid is sourced from PubChem (CID 10967201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).