3-[4-(4-hexoxybenzoyl)-1,3,5-trimethylpyrrol-2-yl]propanoic acid

C23H31NO4 — CID 57327991

IUPAC3-[4-(4-hexoxybenzoyl)-1,3,5-trimethylpyrrol-2-yl]propanoic acid
SMILESCCCCCCOc1ccc(C(=O)c2c(C)c(CCC(=O)O)n(C)c2C)cc1
InChIInChI=1S/C23H31NO4/c1-5-6-7-8-15-28-19-11-9-18(10-12-19)23(27)22-16(2)20(13-14-21(25)26)24(4)17(22)3/h9-12H,5-8,13-15H2,1-4H3,(H,25,26)
InChIKeyUDKDWHLHNMVHCJ-UHFFFAOYSA-N
MW385.50 g/mol
LogP4.85
Rot. Bonds11

About 3-[4-(4-hexoxybenzoyl)-1,3,5-trimethylpyrrol-2-yl]propanoic acid

3-[4-(4-hexoxybenzoyl)-1,3,5-trimethylpyrrol-2-yl]propanoic acid (PubChem CID 57327991) has the molecular formula C23H31NO4 and a molecular weight of 385.50 g/mol. Its IUPAC name is 3-[4-(4-hexoxybenzoyl)-1,3,5-trimethylpyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(4-hexoxybenzoyl)-1,3,5-trimethylpyrrol-2-yl]propanoic acid
PubChem CID57327991
Molecular FormulaC23H31NO4
Molecular Weight385.50 g/mol
Exact Mass385.23
IUPAC Name3-[4-(4-hexoxybenzoyl)-1,3,5-trimethylpyrrol-2-yl]propanoic acid
SMILESCCCCCCOc1ccc(C(=O)c2c(C)c(CCC(=O)O)n(C)c2C)cc1
InChIInChI=1S/C23H31NO4/c1-5-6-7-8-15-28-19-11-9-18(10-12-19)23(27)22-16(2)20(13-14-21(25)26)24(4)17(22)3/h9-12H,5-8,13-15H2,1-4H3,(H,25,26)
InChIKeyUDKDWHLHNMVHCJ-UHFFFAOYSA-N
XLogP4.85
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.50
LogP ≤ 54.85
H-Bond Donors ≤ 51
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 3-[4-(4-hexoxybenzoyl)-1,3,5-trimethylpyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[4-(4-hexoxybenzoyl)-1,3,5-trimethylpyrrol-2-yl]propanoic acid (CID 57327991) is 3-[4-(4-hexoxybenzoyl)-1,3,5-trimethylpyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[4-(4-hexoxybenzoyl)-1,3,5-trimethylpyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[4-(4-hexoxybenzoyl)-1,3,5-trimethylpyrrol-2-yl]propanoic acid is CCCCCCOc1ccc(C(=O)c2c(C)c(CCC(=O)O)n(C)c2C)cc1.
What is the InChIKey of 3-[4-(4-hexoxybenzoyl)-1,3,5-trimethylpyrrol-2-yl]propanoic acid?
The InChIKey is UDKDWHLHNMVHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO4/c1-5-6-7-8-15-28-19-11-9-18(10-12-19)23(27)22-16(2)20(13-14-21(25)26)24(4)17(22)3/h9-12H,5-8,13-15H2,1-4H3,(H,25,26).
What are the key properties of 3-[4-(4-hexoxybenzoyl)-1,3,5-trimethylpyrrol-2-yl]propanoic acid?
3-[4-(4-hexoxybenzoyl)-1,3,5-trimethylpyrrol-2-yl]propanoic acid has a molecular weight of 385.50 g/mol, XLogP of 4.85, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-hexoxybenzoyl)-1,3,5-trimethylpyrrol-2-yl]propanoic acid is sourced from PubChem (CID 57327991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).