2-[3-[2-(3-hydroxy-4-propoxyphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid

C24H27NO6S — CID 56996544

IUPAC2-[3-[2-(3-hydroxy-4-propoxyphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid
SMILESCCCOc1ccc(CC(c2cccc(CC(=O)O)c2)(c2ccc[nH]2)S(C)(=O)=O)cc1O
InChIInChI=1S/C24H27NO6S/c1-3-12-31-21-10-9-18(14-20(21)26)16-24(32(2,29)30,22-8-5-11-25-22)19-7-4-6-17(13-19)15-23(27)28/h4-11,13-14,25-26H,3,12,15-16H2,1-2H3,(H,27,28)
InChIKeyZXFHZAOKAWERFP-UHFFFAOYSA-N
MW457.55 g/mol
LogP3.67
Rot. Bonds10

About 2-[3-[2-(3-hydroxy-4-propoxyphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid

2-[3-[2-(3-hydroxy-4-propoxyphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid (PubChem CID 56996544) has the molecular formula C24H27NO6S and a molecular weight of 457.55 g/mol. Its IUPAC name is 2-[3-[2-(3-hydroxy-4-propoxyphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(3-hydroxy-4-propoxyphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid
PubChem CID56996544
Molecular FormulaC24H27NO6S
Molecular Weight457.55 g/mol
Exact Mass457.16
IUPAC Name2-[3-[2-(3-hydroxy-4-propoxyphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid
SMILESCCCOc1ccc(CC(c2cccc(CC(=O)O)c2)(c2ccc[nH]2)S(C)(=O)=O)cc1O
InChIInChI=1S/C24H27NO6S/c1-3-12-31-21-10-9-18(14-20(21)26)16-24(32(2,29)30,22-8-5-11-25-22)19-7-4-6-17(13-19)15-23(27)28/h4-11,13-14,25-26H,3,12,15-16H2,1-2H3,(H,27,28)
InChIKeyZXFHZAOKAWERFP-UHFFFAOYSA-N
XLogP3.67
TPSA116.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[3-[2-(3-hydroxy-4-propoxyphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(3-hydroxy-4-propoxyphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[2-(3-hydroxy-4-propoxyphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid (CID 56996544) is 2-[3-[2-(3-hydroxy-4-propoxyphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-(3-hydroxy-4-propoxyphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[2-(3-hydroxy-4-propoxyphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid is CCCOc1ccc(CC(c2cccc(CC(=O)O)c2)(c2ccc[nH]2)S(C)(=O)=O)cc1O.
What is the InChIKey of 2-[3-[2-(3-hydroxy-4-propoxyphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid?
The InChIKey is ZXFHZAOKAWERFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO6S/c1-3-12-31-21-10-9-18(14-20(21)26)16-24(32(2,29)30,22-8-5-11-25-22)19-7-4-6-17(13-19)15-23(27)28/h4-11,13-14,25-26H,3,12,15-16H2,1-2H3,(H,27,28).
What are the key properties of 2-[3-[2-(3-hydroxy-4-propoxyphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid?
2-[3-[2-(3-hydroxy-4-propoxyphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid has a molecular weight of 457.55 g/mol, XLogP of 3.67, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(3-hydroxy-4-propoxyphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid is sourced from PubChem (CID 56996544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).