2-[3-[2-(4-tert-butylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenoxy]acetic acid

C25H29NO5S — CID 57062050

IUPAC2-[3-[2-(4-tert-butylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenoxy]acetic acid
SMILESCC(C)(C)c1ccc(CC(c2cccc(OCC(=O)O)c2)(c2ccc[nH]2)S(C)(=O)=O)cc1
InChIInChI=1S/C25H29NO5S/c1-24(2,3)19-12-10-18(11-13-19)16-25(32(4,29)30,22-9-6-14-26-22)20-7-5-8-21(15-20)31-17-23(27)28/h5-15,26H,16-17H2,1-4H3,(H,27,28)
InChIKeyBAIJAKKDQCGTHQ-UHFFFAOYSA-N
MW455.58 g/mol
LogP4.31
Rot. Bonds8

About 2-[3-[2-(4-tert-butylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenoxy]acetic acid

2-[3-[2-(4-tert-butylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenoxy]acetic acid (PubChem CID 57062050) has the molecular formula C25H29NO5S and a molecular weight of 455.58 g/mol. Its IUPAC name is 2-[3-[2-(4-tert-butylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(4-tert-butylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenoxy]acetic acid
PubChem CID57062050
Molecular FormulaC25H29NO5S
Molecular Weight455.58 g/mol
Exact Mass455.18
IUPAC Name2-[3-[2-(4-tert-butylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenoxy]acetic acid
SMILESCC(C)(C)c1ccc(CC(c2cccc(OCC(=O)O)c2)(c2ccc[nH]2)S(C)(=O)=O)cc1
InChIInChI=1S/C25H29NO5S/c1-24(2,3)19-12-10-18(11-13-19)16-25(32(4,29)30,22-9-6-14-26-22)20-7-5-8-21(15-20)31-17-23(27)28/h5-15,26H,16-17H2,1-4H3,(H,27,28)
InChIKeyBAIJAKKDQCGTHQ-UHFFFAOYSA-N
XLogP4.31
TPSA96.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(4-tert-butylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[2-(4-tert-butylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenoxy]acetic acid (CID 57062050) is 2-[3-[2-(4-tert-butylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[2-(4-tert-butylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[2-(4-tert-butylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenoxy]acetic acid is CC(C)(C)c1ccc(CC(c2cccc(OCC(=O)O)c2)(c2ccc[nH]2)S(C)(=O)=O)cc1.
What is the InChIKey of 2-[3-[2-(4-tert-butylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenoxy]acetic acid?
The InChIKey is BAIJAKKDQCGTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO5S/c1-24(2,3)19-12-10-18(11-13-19)16-25(32(4,29)30,22-9-6-14-26-22)20-7-5-8-21(15-20)31-17-23(27)28/h5-15,26H,16-17H2,1-4H3,(H,27,28).
What are the key properties of 2-[3-[2-(4-tert-butylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenoxy]acetic acid?
2-[3-[2-(4-tert-butylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenoxy]acetic acid has a molecular weight of 455.58 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(4-tert-butylphenyl)-1-methylsulfonyl-1-(1H-pyrrol-2-yl)ethyl]phenoxy]acetic acid is sourced from PubChem (CID 57062050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).