2-[3-[[3-(4-methylbenzoyl)pyrrol-1-yl]methyl]phenoxy]acetic acid

C21H19NO4 — CID 71194675

IUPAC2-[3-[[3-(4-methylbenzoyl)pyrrol-1-yl]methyl]phenoxy]acetic acid
SMILESCc1ccc(C(=O)c2ccn(Cc3cccc(OCC(=O)O)c3)c2)cc1
InChIInChI=1S/C21H19NO4/c1-15-5-7-17(8-6-15)21(25)18-9-10-22(13-18)12-16-3-2-4-19(11-16)26-14-20(23)24/h2-11,13H,12,14H2,1H3,(H,23,24)
InChIKeySZWBZUZDOIVJBE-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.54
Rot. Bonds7

About 2-[3-[[3-(4-methylbenzoyl)pyrrol-1-yl]methyl]phenoxy]acetic acid

2-[3-[[3-(4-methylbenzoyl)pyrrol-1-yl]methyl]phenoxy]acetic acid (PubChem CID 71194675) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is 2-[3-[[3-(4-methylbenzoyl)pyrrol-1-yl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[3-(4-methylbenzoyl)pyrrol-1-yl]methyl]phenoxy]acetic acid
PubChem CID71194675
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Name2-[3-[[3-(4-methylbenzoyl)pyrrol-1-yl]methyl]phenoxy]acetic acid
SMILESCc1ccc(C(=O)c2ccn(Cc3cccc(OCC(=O)O)c3)c2)cc1
InChIInChI=1S/C21H19NO4/c1-15-5-7-17(8-6-15)21(25)18-9-10-22(13-18)12-16-3-2-4-19(11-16)26-14-20(23)24/h2-11,13H,12,14H2,1H3,(H,23,24)
InChIKeySZWBZUZDOIVJBE-UHFFFAOYSA-N
XLogP3.54
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(4-methylbenzoyl)pyrrol-1-yl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[[3-(4-methylbenzoyl)pyrrol-1-yl]methyl]phenoxy]acetic acid (CID 71194675) is 2-[3-[[3-(4-methylbenzoyl)pyrrol-1-yl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[3-(4-methylbenzoyl)pyrrol-1-yl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[[3-(4-methylbenzoyl)pyrrol-1-yl]methyl]phenoxy]acetic acid is Cc1ccc(C(=O)c2ccn(Cc3cccc(OCC(=O)O)c3)c2)cc1.
What is the InChIKey of 2-[3-[[3-(4-methylbenzoyl)pyrrol-1-yl]methyl]phenoxy]acetic acid?
The InChIKey is SZWBZUZDOIVJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4/c1-15-5-7-17(8-6-15)21(25)18-9-10-22(13-18)12-16-3-2-4-19(11-16)26-14-20(23)24/h2-11,13H,12,14H2,1H3,(H,23,24).
What are the key properties of 2-[3-[[3-(4-methylbenzoyl)pyrrol-1-yl]methyl]phenoxy]acetic acid?
2-[3-[[3-(4-methylbenzoyl)pyrrol-1-yl]methyl]phenoxy]acetic acid has a molecular weight of 349.39 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-(4-methylbenzoyl)pyrrol-1-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 71194675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).