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

C25H29NO5S — CID 57076642

IUPAC2-[3-[2-(4-butoxyphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid
SMILESCCCCOc1ccc(CC(c2cccc(CC(=O)O)c2)(c2ccc[nH]2)S(C)(=O)=O)cc1
InChIInChI=1S/C25H29NO5S/c1-3-4-15-31-22-12-10-19(11-13-22)18-25(32(2,29)30,23-9-6-14-26-23)21-8-5-7-20(16-21)17-24(27)28/h5-14,16,26H,3-4,15,17-18H2,1-2H3,(H,27,28)
InChIKeyBLMMYRQBUWWMJZ-UHFFFAOYSA-N
MW455.58 g/mol
LogP4.35
Rot. Bonds11

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

2-[3-[2-(4-butoxyphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid (PubChem CID 57076642) has the molecular formula C25H29NO5S and a molecular weight of 455.58 g/mol. Its IUPAC name is 2-[3-[2-(4-butoxyphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(4-butoxyphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid
PubChem CID57076642
Molecular FormulaC25H29NO5S
Molecular Weight455.58 g/mol
Exact Mass455.18
IUPAC Name2-[3-[2-(4-butoxyphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid
SMILESCCCCOc1ccc(CC(c2cccc(CC(=O)O)c2)(c2ccc[nH]2)S(C)(=O)=O)cc1
InChIInChI=1S/C25H29NO5S/c1-3-4-15-31-22-12-10-19(11-13-22)18-25(32(2,29)30,23-9-6-14-26-23)21-8-5-7-20(16-21)17-24(27)28/h5-14,16,26H,3-4,15,17-18H2,1-2H3,(H,27,28)
InChIKeyBLMMYRQBUWWMJZ-UHFFFAOYSA-N
XLogP4.35
TPSA96.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(4-butoxyphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[2-(4-butoxyphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid (CID 57076642) is 2-[3-[2-(4-butoxyphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-(4-butoxyphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[2-(4-butoxyphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid is CCCCOc1ccc(CC(c2cccc(CC(=O)O)c2)(c2ccc[nH]2)S(C)(=O)=O)cc1.
What is the InChIKey of 2-[3-[2-(4-butoxyphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid?
The InChIKey is BLMMYRQBUWWMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO5S/c1-3-4-15-31-22-12-10-19(11-13-22)18-25(32(2,29)30,23-9-6-14-26-23)21-8-5-7-20(16-21)17-24(27)28/h5-14,16,26H,3-4,15,17-18H2,1-2H3,(H,27,28).
What are the key properties of 2-[3-[2-(4-butoxyphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid?
2-[3-[2-(4-butoxyphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid has a molecular weight of 455.58 g/mol, XLogP of 4.35, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(4-butoxyphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenyl]acetic acid is sourced from PubChem (CID 57076642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).