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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Related Compounds

2-[3-[[3-(4-methylbenzoyl)pyrrol-1-yl]methyl]phenyl]sulfanylacetic acid
CID 71194677
1-[(3-methoxyphenyl)methyl]pyrrole-3-carboxylic acid
CID 79103341
2-[3-[2-[2-(4-methylbenzoyl)pyrrol-1-yl]ethoxy]phenoxy]acetic acid
CID 21101254
(1-benzylpyrrol-3-yl)-phenylmethanone
CID 134907398
2-(3-ethylphenoxy)-1-(4-methylphenyl)ethanone
CID 43411800
1-[1-[(3-methoxyphenyl)methyl]pyrrol-3-yl]butan-1-one
CID 79105455
2-[3-(2-hydroxyethyl)phenoxy]acetic acid
CID 19830841
(4-methylphenyl)-(4-phenylmethoxyphenyl)methanone
CID 58133168
2-[3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)phenoxy]acetic acid
CID 63266368
6-methoxy-1-[(3-methoxyphenyl)methyl]-3-(4-methylbenzoyl)quinolin-4-one
CID 2136065
2-[3-[4-(pyrimidine-5-carbonyl)phenyl]phenoxy]acetic acid
CID 167941258
2-[3-[[4-(4-propan-2-ylbenzoyl)piperidin-1-yl]methyl]phenoxy]acetic acid
CID 154871166

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).