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

C22H21NO5 — CID 21101254

IUPAC2-[3-[2-[2-(4-methylbenzoyl)pyrrol-1-yl]ethoxy]phenoxy]acetic acid
SMILESCc1ccc(C(=O)c2cccn2CCOc2cccc(OCC(=O)O)c2)cc1
InChIInChI=1S/C22H21NO5/c1-16-7-9-17(10-8-16)22(26)20-6-3-11-23(20)12-13-27-18-4-2-5-19(14-18)28-15-21(24)25/h2-11,14H,12-13,15H2,1H3,(H,24,25)
InChIKeyXOOUJHNGGIIQNQ-UHFFFAOYSA-N
MW379.41 g/mol
LogP3.57
Rot. Bonds9

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

2-[3-[2-[2-(4-methylbenzoyl)pyrrol-1-yl]ethoxy]phenoxy]acetic acid (PubChem CID 21101254) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is 2-[3-[2-[2-(4-methylbenzoyl)pyrrol-1-yl]ethoxy]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[2-(4-methylbenzoyl)pyrrol-1-yl]ethoxy]phenoxy]acetic acid
PubChem CID21101254
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Name2-[3-[2-[2-(4-methylbenzoyl)pyrrol-1-yl]ethoxy]phenoxy]acetic acid
SMILESCc1ccc(C(=O)c2cccn2CCOc2cccc(OCC(=O)O)c2)cc1
InChIInChI=1S/C22H21NO5/c1-16-7-9-17(10-8-16)22(26)20-6-3-11-23(20)12-13-27-18-4-2-5-19(14-18)28-15-21(24)25/h2-11,14H,12-13,15H2,1H3,(H,24,25)
InChIKeyXOOUJHNGGIIQNQ-UHFFFAOYSA-N
XLogP3.57
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[3-[(E)-4-[2-(4-methylbenzoyl)pyrrol-1-yl]but-1-enyl]phenoxy]acetate
CID 58863622
2-[3-[[3-(4-methylbenzoyl)pyrrol-1-yl]methyl]phenoxy]acetic acid
CID 71194675
1-[[5-[2-[2-(4-methylbenzoyl)pyrrol-1-yl]ethoxy]-1H-indole-2-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 142822620
1-[1-(2-phenoxyethyl)pyrrol-2-yl]ethanone
CID 79107007
2-[2-methoxy-3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid
CID 21101220
2-[2-chloro-5-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid
CID 69143520
2-[3-[(E)-3-[2-[4-(trifluoromethyl)benzoyl]pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid
CID 58863607
ethyl 1-(2-phenoxyethyl)pyrrole-2-carboxylate
CID 105421875
(2R)-2-methyl-3-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid
CID 58696402
2-[3-[3-[2-(2-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid
CID 69143420
2-methyl-2-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid
CID 10158017
[1-[(2-hydroxyphenyl)methyl]pyrrol-2-yl]-(4-methylphenyl)methanone
CID 71083233

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[2-(4-methylbenzoyl)pyrrol-1-yl]ethoxy]phenoxy]acetic acid?
The IUPAC name of 2-[3-[2-[2-(4-methylbenzoyl)pyrrol-1-yl]ethoxy]phenoxy]acetic acid (CID 21101254) is 2-[3-[2-[2-(4-methylbenzoyl)pyrrol-1-yl]ethoxy]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[2-[2-(4-methylbenzoyl)pyrrol-1-yl]ethoxy]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[2-[2-(4-methylbenzoyl)pyrrol-1-yl]ethoxy]phenoxy]acetic acid is Cc1ccc(C(=O)c2cccn2CCOc2cccc(OCC(=O)O)c2)cc1.
What is the InChIKey of 2-[3-[2-[2-(4-methylbenzoyl)pyrrol-1-yl]ethoxy]phenoxy]acetic acid?
The InChIKey is XOOUJHNGGIIQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5/c1-16-7-9-17(10-8-16)22(26)20-6-3-11-23(20)12-13-27-18-4-2-5-19(14-18)28-15-21(24)25/h2-11,14H,12-13,15H2,1H3,(H,24,25).
What are the key properties of 2-[3-[2-[2-(4-methylbenzoyl)pyrrol-1-yl]ethoxy]phenoxy]acetic acid?
2-[3-[2-[2-(4-methylbenzoyl)pyrrol-1-yl]ethoxy]phenoxy]acetic acid has a molecular weight of 379.41 g/mol, XLogP of 3.57, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[2-(4-methylbenzoyl)pyrrol-1-yl]ethoxy]phenoxy]acetic acid is sourced from PubChem (CID 21101254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).