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

C25H31NO5 — CID 44579289

IUPAC2-ethoxy-3-[4-[2-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCN2CC=C(c3ccc(OC)cc3)CC2)cc1)C(=O)O
InChIInChI=1S/C25H31NO5/c1-3-30-24(25(27)28)18-19-4-8-23(9-5-19)31-17-16-26-14-12-21(13-15-26)20-6-10-22(29-2)11-7-20/h4-12,24H,3,13-18H2,1-2H3,(H,27,28)
InChIKeyZEQYJIZWUVJHMZ-UHFFFAOYSA-N
MW425.53 g/mol
LogP3.90
Rot. Bonds11

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

2-ethoxy-3-[4-[2-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]propanoic acid (PubChem CID 44579289) has the molecular formula C25H31NO5 and a molecular weight of 425.53 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[2-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]propanoic acid
PubChem CID44579289
Molecular FormulaC25H31NO5
Molecular Weight425.53 g/mol
Exact Mass425.22
IUPAC Name2-ethoxy-3-[4-[2-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCN2CC=C(c3ccc(OC)cc3)CC2)cc1)C(=O)O
InChIInChI=1S/C25H31NO5/c1-3-30-24(25(27)28)18-19-4-8-23(9-5-19)31-17-16-26-14-12-21(13-15-26)20-6-10-22(29-2)11-7-20/h4-12,24H,3,13-18H2,1-2H3,(H,27,28)
InChIKeyZEQYJIZWUVJHMZ-UHFFFAOYSA-N
XLogP3.90
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.90
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-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-[2-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]propanoic acid (CID 44579289) is 2-ethoxy-3-[4-[2-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-[2-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[2-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN2CC=C(c3ccc(OC)cc3)CC2)cc1)C(=O)O.
What is the InChIKey of 2-ethoxy-3-[4-[2-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]propanoic acid?
The InChIKey is ZEQYJIZWUVJHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO5/c1-3-30-24(25(27)28)18-19-4-8-23(9-5-19)31-17-16-26-14-12-21(13-15-26)20-6-10-22(29-2)11-7-20/h4-12,24H,3,13-18H2,1-2H3,(H,27,28).
What are the key properties of 2-ethoxy-3-[4-[2-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]propanoic acid?
2-ethoxy-3-[4-[2-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]propanoic acid has a molecular weight of 425.53 g/mol, XLogP of 3.90, 11 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-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 44579289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).