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

C25H29Cl2NO4 — CID 44579478

IUPAC3-[4-[3-[4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCCN2CC=C(c3ccc(Cl)c(Cl)c3)CC2)cc1)C(=O)O
InChIInChI=1S/C25H29Cl2NO4/c1-2-31-24(25(29)30)16-18-4-7-21(8-5-18)32-15-3-12-28-13-10-19(11-14-28)20-6-9-22(26)23(27)17-20/h4-10,17,24H,2-3,11-16H2,1H3,(H,29,30)
InChIKeyZBJYTLVBCAOWHI-UHFFFAOYSA-N
MW478.42 g/mol
LogP5.58
Rot. Bonds11

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

3-[4-[3-[4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 44579478) has the molecular formula C25H29Cl2NO4 and a molecular weight of 478.42 g/mol. Its IUPAC name is 3-[4-[3-[4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[3-[4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID44579478
Molecular FormulaC25H29Cl2NO4
Molecular Weight478.42 g/mol
Exact Mass477.15
IUPAC Name3-[4-[3-[4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCCN2CC=C(c3ccc(Cl)c(Cl)c3)CC2)cc1)C(=O)O
InChIInChI=1S/C25H29Cl2NO4/c1-2-31-24(25(29)30)16-18-4-7-21(8-5-18)32-15-3-12-28-13-10-19(11-14-28)20-6-9-22(26)23(27)17-20/h4-10,17,24H,2-3,11-16H2,1H3,(H,29,30)
InChIKeyZBJYTLVBCAOWHI-UHFFFAOYSA-N
XLogP5.58
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.42
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[3-[4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-[3-[4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propoxy]phenyl]-2-ethoxypropanoic acid (CID 44579478) is 3-[4-[3-[4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[3-[4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[3-[4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCCN2CC=C(c3ccc(Cl)c(Cl)c3)CC2)cc1)C(=O)O.
What is the InChIKey of 3-[4-[3-[4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is ZBJYTLVBCAOWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2NO4/c1-2-31-24(25(29)30)16-18-4-7-21(8-5-18)32-15-3-12-28-13-10-19(11-14-28)20-6-9-22(26)23(27)17-20/h4-10,17,24H,2-3,11-16H2,1H3,(H,29,30).
What are the key properties of 3-[4-[3-[4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propoxy]phenyl]-2-ethoxypropanoic acid?
3-[4-[3-[4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 478.42 g/mol, XLogP of 5.58, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 44579478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).