2-[4-[2-(4-butylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenoxy]acetic acid

C25H29NO5S — CID 57077171

IUPAC2-[4-[2-(4-butylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenoxy]acetic acid
SMILESCCCCc1ccc(CC(c2ccc(OCC(=O)O)cc2)(c2ccc[nH]2)S(C)(=O)=O)cc1
InChIInChI=1S/C25H29NO5S/c1-3-4-6-19-8-10-20(11-9-19)17-25(32(2,29)30,23-7-5-16-26-23)21-12-14-22(15-13-21)31-18-24(27)28/h5,7-16,26H,3-4,6,17-18H2,1-2H3,(H,27,28)
InChIKeyLDAOLJGXLHGVNR-UHFFFAOYSA-N
MW455.58 g/mol
LogP4.35
Rot. Bonds11

About 2-[4-[2-(4-butylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenoxy]acetic acid

2-[4-[2-(4-butylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenoxy]acetic acid (PubChem CID 57077171) has the molecular formula C25H29NO5S and a molecular weight of 455.58 g/mol. Its IUPAC name is 2-[4-[2-(4-butylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(4-butylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenoxy]acetic acid
PubChem CID57077171
Molecular FormulaC25H29NO5S
Molecular Weight455.58 g/mol
Exact Mass455.18
IUPAC Name2-[4-[2-(4-butylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenoxy]acetic acid
SMILESCCCCc1ccc(CC(c2ccc(OCC(=O)O)cc2)(c2ccc[nH]2)S(C)(=O)=O)cc1
InChIInChI=1S/C25H29NO5S/c1-3-4-6-19-8-10-20(11-9-19)17-25(32(2,29)30,23-7-5-16-26-23)21-12-14-22(15-13-21)31-18-24(27)28/h5,7-16,26H,3-4,6,17-18H2,1-2H3,(H,27,28)
InChIKeyLDAOLJGXLHGVNR-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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-butylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[2-(4-butylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenoxy]acetic acid (CID 57077171) is 2-[4-[2-(4-butylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-(4-butylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-(4-butylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenoxy]acetic acid is CCCCc1ccc(CC(c2ccc(OCC(=O)O)cc2)(c2ccc[nH]2)S(C)(=O)=O)cc1.
What is the InChIKey of 2-[4-[2-(4-butylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenoxy]acetic acid?
The InChIKey is LDAOLJGXLHGVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO5S/c1-3-4-6-19-8-10-20(11-9-19)17-25(32(2,29)30,23-7-5-16-26-23)21-12-14-22(15-13-21)31-18-24(27)28/h5,7-16,26H,3-4,6,17-18H2,1-2H3,(H,27,28).
What are the key properties of 2-[4-[2-(4-butylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenoxy]acetic acid?
2-[4-[2-(4-butylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenoxy]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-[4-[2-(4-butylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenoxy]acetic acid is sourced from PubChem (CID 57077171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).