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

C24H27Cl2NO4 — CID 44579341

IUPAC3-[4-[2-[4-(2,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCN2CC=C(c3ccc(Cl)cc3Cl)CC2)cc1)C(=O)O
InChIInChI=1S/C24H27Cl2NO4/c1-2-30-23(24(28)29)15-17-3-6-20(7-4-17)31-14-13-27-11-9-18(10-12-27)21-8-5-19(25)16-22(21)26/h3-9,16,23H,2,10-15H2,1H3,(H,28,29)
InChIKeyAPDFSHNXNLFEDO-UHFFFAOYSA-N
MW464.39 g/mol
LogP5.19
Rot. Bonds10

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

3-[4-[2-[4-(2,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 44579341) has the molecular formula C24H27Cl2NO4 and a molecular weight of 464.39 g/mol. Its IUPAC name is 3-[4-[2-[4-(2,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[4-(2,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID44579341
Molecular FormulaC24H27Cl2NO4
Molecular Weight464.39 g/mol
Exact Mass463.13
IUPAC Name3-[4-[2-[4-(2,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCN2CC=C(c3ccc(Cl)cc3Cl)CC2)cc1)C(=O)O
InChIInChI=1S/C24H27Cl2NO4/c1-2-30-23(24(28)29)15-17-3-6-20(7-4-17)31-14-13-27-11-9-18(10-12-27)21-8-5-19(25)16-22(21)26/h3-9,16,23H,2,10-15H2,1H3,(H,28,29)
InChIKeyAPDFSHNXNLFEDO-UHFFFAOYSA-N
XLogP5.19
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.39
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-(2,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-[2-[4-(2,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 44579341) is 3-[4-[2-[4-(2,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[2-[4-(2,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[2-[4-(2,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN2CC=C(c3ccc(Cl)cc3Cl)CC2)cc1)C(=O)O.
What is the InChIKey of 3-[4-[2-[4-(2,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is APDFSHNXNLFEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2NO4/c1-2-30-23(24(28)29)15-17-3-6-20(7-4-17)31-14-13-27-11-9-18(10-12-27)21-8-5-19(25)16-22(21)26/h3-9,16,23H,2,10-15H2,1H3,(H,28,29).
What are the key properties of 3-[4-[2-[4-(2,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoic acid?
3-[4-[2-[4-(2,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 464.39 g/mol, XLogP of 5.19, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[4-(2,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 44579341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).