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

C25H30ClNO4 — CID 44579436

IUPAC3-[4-[3-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCCN2CC=C(c3ccc(Cl)cc3)CC2)cc1)C(=O)O
InChIInChI=1S/C25H30ClNO4/c1-2-30-24(25(28)29)18-19-4-10-23(11-5-19)31-17-3-14-27-15-12-21(13-16-27)20-6-8-22(26)9-7-20/h4-12,24H,2-3,13-18H2,1H3,(H,28,29)
InChIKeyHLXCLAAZYBEHKD-UHFFFAOYSA-N
MW443.97 g/mol
LogP4.93
Rot. Bonds11

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

3-[4-[3-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 44579436) has the molecular formula C25H30ClNO4 and a molecular weight of 443.97 g/mol. Its IUPAC name is 3-[4-[3-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[3-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID44579436
Molecular FormulaC25H30ClNO4
Molecular Weight443.97 g/mol
Exact Mass443.19
IUPAC Name3-[4-[3-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCCN2CC=C(c3ccc(Cl)cc3)CC2)cc1)C(=O)O
InChIInChI=1S/C25H30ClNO4/c1-2-30-24(25(28)29)18-19-4-10-23(11-5-19)31-17-3-14-27-15-12-21(13-16-27)20-6-8-22(26)9-7-20/h4-12,24H,2-3,13-18H2,1H3,(H,28,29)
InChIKeyHLXCLAAZYBEHKD-UHFFFAOYSA-N
XLogP4.93
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.97
LogP ≤ 54.93
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-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-[3-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propoxy]phenyl]-2-ethoxypropanoic acid (CID 44579436) is 3-[4-[3-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[3-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[3-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCCN2CC=C(c3ccc(Cl)cc3)CC2)cc1)C(=O)O.
What is the InChIKey of 3-[4-[3-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is HLXCLAAZYBEHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClNO4/c1-2-30-24(25(28)29)18-19-4-10-23(11-5-19)31-17-3-14-27-15-12-21(13-16-27)20-6-8-22(26)9-7-20/h4-12,24H,2-3,13-18H2,1H3,(H,28,29).
What are the key properties of 3-[4-[3-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propoxy]phenyl]-2-ethoxypropanoic acid?
3-[4-[3-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 443.97 g/mol, XLogP of 4.93, 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-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]propoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 44579436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).