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

C25H29NO4 — CID 10201452

IUPAC2-ethoxy-3-[4-[2-[2-methyl-5-(2-methylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCn2c(C)ccc2-c2ccccc2C)cc1)C(=O)O
InChIInChI=1S/C25H29NO4/c1-4-29-24(25(27)28)17-20-10-12-21(13-11-20)30-16-15-26-19(3)9-14-23(26)22-8-6-5-7-18(22)2/h5-14,24H,4,15-17H2,1-3H3,(H,27,28)
InChIKeyDWKPKCXROQPLTB-UHFFFAOYSA-N
MW407.51 g/mol
LogP4.88
Rot. Bonds10

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

2-ethoxy-3-[4-[2-[2-methyl-5-(2-methylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid (PubChem CID 10201452) has the molecular formula C25H29NO4 and a molecular weight of 407.51 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[2-methyl-5-(2-methylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[2-[2-methyl-5-(2-methylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid
PubChem CID10201452
Molecular FormulaC25H29NO4
Molecular Weight407.51 g/mol
Exact Mass407.21
IUPAC Name2-ethoxy-3-[4-[2-[2-methyl-5-(2-methylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCn2c(C)ccc2-c2ccccc2C)cc1)C(=O)O
InChIInChI=1S/C25H29NO4/c1-4-29-24(25(27)28)17-20-10-12-21(13-11-20)30-16-15-26-19(3)9-14-23(26)22-8-6-5-7-18(22)2/h5-14,24H,4,15-17H2,1-3H3,(H,27,28)
InChIKeyDWKPKCXROQPLTB-UHFFFAOYSA-N
XLogP4.88
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-methylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-[2-[2-methyl-5-(2-methylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid (CID 10201452) is 2-ethoxy-3-[4-[2-[2-methyl-5-(2-methylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-[2-[2-methyl-5-(2-methylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[2-[2-methyl-5-(2-methylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCn2c(C)ccc2-c2ccccc2C)cc1)C(=O)O.
What is the InChIKey of 2-ethoxy-3-[4-[2-[2-methyl-5-(2-methylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid?
The InChIKey is DWKPKCXROQPLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO4/c1-4-29-24(25(27)28)17-20-10-12-21(13-11-20)30-16-15-26-19(3)9-14-23(26)22-8-6-5-7-18(22)2/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-(2-methylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid?
2-ethoxy-3-[4-[2-[2-methyl-5-(2-methylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid has a molecular weight of 407.51 g/mol, XLogP of 4.88, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[4-[2-[2-methyl-5-(2-methylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 10201452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).