2-ethoxy-3-[4-[2-(4-pyridin-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethoxy]phenyl]propanoic acid

C23H28N2O4 — CID 44579432

IUPAC2-ethoxy-3-[4-[2-(4-pyridin-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCN2CC=C(c3ccccn3)CC2)cc1)C(=O)O
InChIInChI=1S/C23H28N2O4/c1-2-28-22(23(26)27)17-18-6-8-20(9-7-18)29-16-15-25-13-10-19(11-14-25)21-5-3-4-12-24-21/h3-10,12,22H,2,11,13-17H2,1H3,(H,26,27)
InChIKeyFVVMWXJZHGRMHE-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.28
Rot. Bonds10

About 2-ethoxy-3-[4-[2-(4-pyridin-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-(4-pyridin-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethoxy]phenyl]propanoic acid (PubChem CID 44579432) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-(4-pyridin-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[2-(4-pyridin-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethoxy]phenyl]propanoic acid
PubChem CID44579432
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name2-ethoxy-3-[4-[2-(4-pyridin-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCN2CC=C(c3ccccn3)CC2)cc1)C(=O)O
InChIInChI=1S/C23H28N2O4/c1-2-28-22(23(26)27)17-18-6-8-20(9-7-18)29-16-15-25-13-10-19(11-14-25)21-5-3-4-12-24-21/h3-10,12,22H,2,11,13-17H2,1H3,(H,26,27)
InChIKeyFVVMWXJZHGRMHE-UHFFFAOYSA-N
XLogP3.28
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-(4-pyridin-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-[2-(4-pyridin-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethoxy]phenyl]propanoic acid (CID 44579432) is 2-ethoxy-3-[4-[2-(4-pyridin-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-[2-(4-pyridin-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[2-(4-pyridin-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN2CC=C(c3ccccn3)CC2)cc1)C(=O)O.
What is the InChIKey of 2-ethoxy-3-[4-[2-(4-pyridin-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethoxy]phenyl]propanoic acid?
The InChIKey is FVVMWXJZHGRMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-2-28-22(23(26)27)17-18-6-8-20(9-7-18)29-16-15-25-13-10-19(11-14-25)21-5-3-4-12-24-21/h3-10,12,22H,2,11,13-17H2,1H3,(H,26,27).
What are the key properties of 2-ethoxy-3-[4-[2-(4-pyridin-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethoxy]phenyl]propanoic acid?
2-ethoxy-3-[4-[2-(4-pyridin-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethoxy]phenyl]propanoic acid has a molecular weight of 396.49 g/mol, XLogP of 3.28, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[4-[2-(4-pyridin-2-yl-3,6-dihydro-2H-pyridin-1-yl)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 44579432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).