2-[3-[3-[2-(2-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid

C23H21NO4 — CID 69143420

IUPAC2-[3-[3-[2-(2-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid
SMILESCc1ccccc1C(=O)c1cccn1CC=Cc1cccc(OCC(=O)O)c1
InChIInChI=1S/C23H21NO4/c1-17-7-2-3-11-20(17)23(27)21-12-6-14-24(21)13-5-9-18-8-4-10-19(15-18)28-16-22(25)26/h2-12,14-15H,13,16H2,1H3,(H,25,26)
InChIKeyCHDVOZBMVVVCJJ-UHFFFAOYSA-N
MW375.42 g/mol
LogP4.20
Rot. Bonds8

About 2-[3-[3-[2-(2-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid

2-[3-[3-[2-(2-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid (PubChem CID 69143420) has the molecular formula C23H21NO4 and a molecular weight of 375.42 g/mol. Its IUPAC name is 2-[3-[3-[2-(2-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[3-[2-(2-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid
PubChem CID69143420
Molecular FormulaC23H21NO4
Molecular Weight375.42 g/mol
Exact Mass375.15
IUPAC Name2-[3-[3-[2-(2-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid
SMILESCc1ccccc1C(=O)c1cccn1CC=Cc1cccc(OCC(=O)O)c1
InChIInChI=1S/C23H21NO4/c1-17-7-2-3-11-20(17)23(27)21-12-6-14-24(21)13-5-9-18-8-4-10-19(15-18)28-16-22(25)26/h2-12,14-15H,13,16H2,1H3,(H,25,26)
InChIKeyCHDVOZBMVVVCJJ-UHFFFAOYSA-N
XLogP4.20
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-[3-[2-(2-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[(E)-3-[2-[4-(trifluoromethyl)benzoyl]pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid
CID 58863607
2-[3-[(E)-3-[2-[[2-(trifluoromethoxy)phenyl]carbamoyl]pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid
CID 58863746
(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-(4-methoxybenzoyl)-4-methylpyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid
CID 69143653
(2S)-2-[3-[(E)-3-[2-(3-hydroxybenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid
CID 58863664
2-[3-[(E)-3-[2-[(4-piperidin-1-ylsulfonylphenyl)carbamoyl]pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid
CID 58863701
2-methyl-2-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid
CID 10158017
1-[1-(3-phenylprop-2-enyl)pyrrol-2-yl]ethanone
CID 79107239
2-[2-chloro-5-[3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid
CID 69143520
(2S)-2-[3-[3-[2-(2-methyl-1,3-thiazole-4-carbonyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid
CID 90930678
tert-butyl 2-[3-[(E)-4-[2-(4-methylbenzoyl)pyrrol-1-yl]but-1-enyl]phenoxy]acetate
CID 58863622
(2S)-2-[3-[3-[2-(1,3-benzothiazole-5-carbonyl)pyrrol-1-yl]prop-1-enyl]phenoxy]propanoic acid
CID 91617281

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[2-(2-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[3-[2-(2-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid (CID 69143420) is 2-[3-[3-[2-(2-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[3-[2-(2-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[3-[2-(2-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid is Cc1ccccc1C(=O)c1cccn1CC=Cc1cccc(OCC(=O)O)c1.
What is the InChIKey of 2-[3-[3-[2-(2-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid?
The InChIKey is CHDVOZBMVVVCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO4/c1-17-7-2-3-11-20(17)23(27)21-12-6-14-24(21)13-5-9-18-8-4-10-19(15-18)28-16-22(25)26/h2-12,14-15H,13,16H2,1H3,(H,25,26).
What are the key properties of 2-[3-[3-[2-(2-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid?
2-[3-[3-[2-(2-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid has a molecular weight of 375.42 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[2-(2-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid is sourced from PubChem (CID 69143420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).