19-ethoxy-10-[2-fluorononanoyl(3-pyrrolidin-1-ylpropyl)amino]-19-oxononadecanoic acid

C37H69FN2O5 — CID 168943869

IUPAC19-ethoxy-10-[2-fluorononanoyl(3-pyrrolidin-1-ylpropyl)amino]-19-oxononadecanoic acid
SMILESCCCCCCCC(F)C(=O)N(CCCN1CCCC1)C(CCCCCCCCC(=O)O)CCCCCCCCC(=O)OCC
InChIInChI=1S/C37H69FN2O5/c1-3-5-6-11-18-26-34(38)37(44)40(32-23-31-39-29-21-22-30-39)33(24-16-12-7-9-14-19-27-35(41)42)25-17-13-8-10-15-20-28-36(43)45-4-2/h33-34H,3-32H2,1-2H3,(H,41,42)
InChIKeyPSCAQSXNXBQNFF-UHFFFAOYSA-N
MW640.97 g/mol
LogP9.26
Rot. Bonds31

About 19-ethoxy-10-[2-fluorononanoyl(3-pyrrolidin-1-ylpropyl)amino]-19-oxononadecanoic acid

19-ethoxy-10-[2-fluorononanoyl(3-pyrrolidin-1-ylpropyl)amino]-19-oxononadecanoic acid (PubChem CID 168943869) has the molecular formula C37H69FN2O5 and a molecular weight of 640.97 g/mol. Its IUPAC name is 19-ethoxy-10-[2-fluorononanoyl(3-pyrrolidin-1-ylpropyl)amino]-19-oxononadecanoic acid.

Molecular Properties

Compound Name19-ethoxy-10-[2-fluorononanoyl(3-pyrrolidin-1-ylpropyl)amino]-19-oxononadecanoic acid
PubChem CID168943869
Molecular FormulaC37H69FN2O5
Molecular Weight640.97 g/mol
Exact Mass640.52
IUPAC Name19-ethoxy-10-[2-fluorononanoyl(3-pyrrolidin-1-ylpropyl)amino]-19-oxononadecanoic acid
SMILESCCCCCCCC(F)C(=O)N(CCCN1CCCC1)C(CCCCCCCCC(=O)O)CCCCCCCCC(=O)OCC
InChIInChI=1S/C37H69FN2O5/c1-3-5-6-11-18-26-34(38)37(44)40(32-23-31-39-29-21-22-30-39)33(24-16-12-7-9-14-19-27-35(41)42)25-17-13-8-10-15-20-28-36(43)45-4-2/h33-34H,3-32H2,1-2H3,(H,41,42)
InChIKeyPSCAQSXNXBQNFF-UHFFFAOYSA-N
XLogP9.26
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds31
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.97
LogP ≤ 59.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 19-ethoxy-10-[2-fluorononanoyl(3-pyrrolidin-1-ylpropyl)amino]-19-oxononadecanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 19-ethoxy-10-[2-fluorononanoyl(3-pyrrolidin-1-ylpropyl)amino]-19-oxononadecanoic acid?
The IUPAC name of 19-ethoxy-10-[2-fluorononanoyl(3-pyrrolidin-1-ylpropyl)amino]-19-oxononadecanoic acid (CID 168943869) is 19-ethoxy-10-[2-fluorononanoyl(3-pyrrolidin-1-ylpropyl)amino]-19-oxononadecanoic acid.
What is the SMILES notation for 19-ethoxy-10-[2-fluorononanoyl(3-pyrrolidin-1-ylpropyl)amino]-19-oxononadecanoic acid?
The canonical SMILES for 19-ethoxy-10-[2-fluorononanoyl(3-pyrrolidin-1-ylpropyl)amino]-19-oxononadecanoic acid is CCCCCCCC(F)C(=O)N(CCCN1CCCC1)C(CCCCCCCCC(=O)O)CCCCCCCCC(=O)OCC.
What is the InChIKey of 19-ethoxy-10-[2-fluorononanoyl(3-pyrrolidin-1-ylpropyl)amino]-19-oxononadecanoic acid?
The InChIKey is PSCAQSXNXBQNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H69FN2O5/c1-3-5-6-11-18-26-34(38)37(44)40(32-23-31-39-29-21-22-30-39)33(24-16-12-7-9-14-19-27-35(41)42)25-17-13-8-10-15-20-28-36(43)45-4-2/h33-34H,3-32H2,1-2H3,(H,41,42).
What are the key properties of 19-ethoxy-10-[2-fluorononanoyl(3-pyrrolidin-1-ylpropyl)amino]-19-oxononadecanoic acid?
19-ethoxy-10-[2-fluorononanoyl(3-pyrrolidin-1-ylpropyl)amino]-19-oxononadecanoic acid has a molecular weight of 640.97 g/mol, XLogP of 9.26, 31 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 19-ethoxy-10-[2-fluorononanoyl(3-pyrrolidin-1-ylpropyl)amino]-19-oxononadecanoic acid is sourced from PubChem (CID 168943869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).