2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfonylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid

C25H29NO6S — CID 10116187

IUPAC2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfonylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCn2c(C)ccc2-c2ccc(S(C)(=O)=O)cc2)cc1)C(=O)O
InChIInChI=1S/C25H29NO6S/c1-4-31-24(25(27)28)17-19-6-10-21(11-7-19)32-16-15-26-18(2)5-14-23(26)20-8-12-22(13-9-20)33(3,29)30/h5-14,24H,4,15-17H2,1-3H3,(H,27,28)
InChIKeyKXBMVFGKECZGKX-UHFFFAOYSA-N
MW471.58 g/mol
LogP3.98
Rot. Bonds11

About 2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfonylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfonylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid (PubChem CID 10116187) has the molecular formula C25H29NO6S and a molecular weight of 471.58 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfonylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfonylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid
PubChem CID10116187
Molecular FormulaC25H29NO6S
Molecular Weight471.58 g/mol
Exact Mass471.17
IUPAC Name2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfonylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCn2c(C)ccc2-c2ccc(S(C)(=O)=O)cc2)cc1)C(=O)O
InChIInChI=1S/C25H29NO6S/c1-4-31-24(25(27)28)17-19-6-10-21(11-7-19)32-16-15-26-18(2)5-14-23(26)20-8-12-22(13-9-20)33(3,29)30/h5-14,24H,4,15-17H2,1-3H3,(H,27,28)
InChIKeyKXBMVFGKECZGKX-UHFFFAOYSA-N
XLogP3.98
TPSA94.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_C(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfonylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfonylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid (CID 10116187) is 2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfonylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfonylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfonylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCn2c(C)ccc2-c2ccc(S(C)(=O)=O)cc2)cc1)C(=O)O.
What is the InChIKey of 2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfonylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid?
The InChIKey is KXBMVFGKECZGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO6S/c1-4-31-24(25(27)28)17-19-6-10-21(11-7-19)32-16-15-26-18(2)5-14-23(26)20-8-12-22(13-9-20)33(3,29)30/h5-14,24H,4,15-17H2,1-3H3,(H,27,28).
What are the key properties of 2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfonylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid?
2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfonylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid has a molecular weight of 471.58 g/mol, XLogP of 3.98, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfonylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 10116187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).