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

C24H28ClNO3 — CID 44579479

IUPAC2-[[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]methyl]butanoic acid
SMILESCCC(Cc1ccc(OCCN2CC=C(c3ccc(Cl)cc3)CC2)cc1)C(=O)O
InChIInChI=1S/C24H28ClNO3/c1-2-19(24(27)28)17-18-3-9-23(10-4-18)29-16-15-26-13-11-21(12-14-26)20-5-7-22(25)8-6-20/h3-11,19H,2,12-17H2,1H3,(H,27,28)
InChIKeyZMCMESSSPAZOTD-UHFFFAOYSA-N
MW413.95 g/mol
LogP5.16
Rot. Bonds9

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

2-[[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]methyl]butanoic acid (PubChem CID 44579479) has the molecular formula C24H28ClNO3 and a molecular weight of 413.95 g/mol. Its IUPAC name is 2-[[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]methyl]butanoic acid
PubChem CID44579479
Molecular FormulaC24H28ClNO3
Molecular Weight413.95 g/mol
Exact Mass413.18
IUPAC Name2-[[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]methyl]butanoic acid
SMILESCCC(Cc1ccc(OCCN2CC=C(c3ccc(Cl)cc3)CC2)cc1)C(=O)O
InChIInChI=1S/C24H28ClNO3/c1-2-19(24(27)28)17-18-3-9-23(10-4-18)29-16-15-26-13-11-21(12-14-26)20-5-7-22(25)8-6-20/h3-11,19H,2,12-17H2,1H3,(H,27,28)
InChIKeyZMCMESSSPAZOTD-UHFFFAOYSA-N
XLogP5.16
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.95
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]methyl]butanoic acid?
The IUPAC name of 2-[[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]methyl]butanoic acid (CID 44579479) is 2-[[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]methyl]butanoic acid.
What is the SMILES notation for 2-[[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]methyl]butanoic acid?
The canonical SMILES for 2-[[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]methyl]butanoic acid is CCC(Cc1ccc(OCCN2CC=C(c3ccc(Cl)cc3)CC2)cc1)C(=O)O.
What is the InChIKey of 2-[[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]methyl]butanoic acid?
The InChIKey is ZMCMESSSPAZOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClNO3/c1-2-19(24(27)28)17-18-3-9-23(10-4-18)29-16-15-26-13-11-21(12-14-26)20-5-7-22(25)8-6-20/h3-11,19H,2,12-17H2,1H3,(H,27,28).
What are the key properties of 2-[[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]methyl]butanoic acid?
2-[[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]methyl]butanoic acid has a molecular weight of 413.95 g/mol, XLogP of 5.16, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]methyl]butanoic acid is sourced from PubChem (CID 44579479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).