3-[4-(2-methylpropanoyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]pyrrol-2-yl]propanoic acid

C28H39NO5 — CID 171348433

IUPAC3-[4-(2-methylpropanoyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]pyrrol-2-yl]propanoic acid
SMILESCCCCCCCCc1ccc(OCC(=O)Cn2cc(C(=O)C(C)C)cc2CCC(=O)O)cc1
InChIInChI=1S/C28H39NO5/c1-4-5-6-7-8-9-10-22-11-14-26(15-12-22)34-20-25(30)19-29-18-23(28(33)21(2)3)17-24(29)13-16-27(31)32/h11-12,14-15,17-18,21H,4-10,13,16,19-20H2,1-3H3,(H,31,32)
InChIKeyBWZOKFVAZFLKAR-UHFFFAOYSA-N
MW469.62 g/mol
LogP5.90
Rot. Bonds17

About 3-[4-(2-methylpropanoyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]pyrrol-2-yl]propanoic acid

3-[4-(2-methylpropanoyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]pyrrol-2-yl]propanoic acid (PubChem CID 171348433) has the molecular formula C28H39NO5 and a molecular weight of 469.62 g/mol. Its IUPAC name is 3-[4-(2-methylpropanoyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(2-methylpropanoyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]pyrrol-2-yl]propanoic acid
PubChem CID171348433
Molecular FormulaC28H39NO5
Molecular Weight469.62 g/mol
Exact Mass469.28
IUPAC Name3-[4-(2-methylpropanoyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]pyrrol-2-yl]propanoic acid
SMILESCCCCCCCCc1ccc(OCC(=O)Cn2cc(C(=O)C(C)C)cc2CCC(=O)O)cc1
InChIInChI=1S/C28H39NO5/c1-4-5-6-7-8-9-10-22-11-14-26(15-12-22)34-20-25(30)19-29-18-23(28(33)21(2)3)17-24(29)13-16-27(31)32/h11-12,14-15,17-18,21H,4-10,13,16,19-20H2,1-3H3,(H,31,32)
InChIKeyBWZOKFVAZFLKAR-UHFFFAOYSA-N
XLogP5.90
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.62
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-methylpropanoyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[4-(2-methylpropanoyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]pyrrol-2-yl]propanoic acid (CID 171348433) is 3-[4-(2-methylpropanoyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[4-(2-methylpropanoyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[4-(2-methylpropanoyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]pyrrol-2-yl]propanoic acid is CCCCCCCCc1ccc(OCC(=O)Cn2cc(C(=O)C(C)C)cc2CCC(=O)O)cc1.
What is the InChIKey of 3-[4-(2-methylpropanoyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]pyrrol-2-yl]propanoic acid?
The InChIKey is BWZOKFVAZFLKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39NO5/c1-4-5-6-7-8-9-10-22-11-14-26(15-12-22)34-20-25(30)19-29-18-23(28(33)21(2)3)17-24(29)13-16-27(31)32/h11-12,14-15,17-18,21H,4-10,13,16,19-20H2,1-3H3,(H,31,32).
What are the key properties of 3-[4-(2-methylpropanoyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]pyrrol-2-yl]propanoic acid?
3-[4-(2-methylpropanoyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]pyrrol-2-yl]propanoic acid has a molecular weight of 469.62 g/mol, XLogP of 5.90, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylpropanoyl)-1-[3-(4-octylphenoxy)-2-oxopropyl]pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 171348433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).