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

C29H30ClNO4 — CID 44579480

IUPAC3-[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-methyl-2-phenoxypropanoic acid
SMILESCC(Cc1ccc(OCCN2CC=C(c3ccc(Cl)cc3)CC2)cc1)(Oc1ccccc1)C(=O)O
InChIInChI=1S/C29H30ClNO4/c1-29(28(32)33,35-27-5-3-2-4-6-27)21-22-7-13-26(14-8-22)34-20-19-31-17-15-24(16-18-31)23-9-11-25(30)12-10-23/h2-15H,16-21H2,1H3,(H,32,33)
InChIKeyFEDDVMAFQBIHHZ-UHFFFAOYSA-N
MW492.02 g/mol
LogP5.97
Rot. Bonds10

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

3-[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-methyl-2-phenoxypropanoic acid (PubChem CID 44579480) has the molecular formula C29H30ClNO4 and a molecular weight of 492.02 g/mol. Its IUPAC name is 3-[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-methyl-2-phenoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-methyl-2-phenoxypropanoic acid
PubChem CID44579480
Molecular FormulaC29H30ClNO4
Molecular Weight492.02 g/mol
Exact Mass491.19
IUPAC Name3-[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-methyl-2-phenoxypropanoic acid
SMILESCC(Cc1ccc(OCCN2CC=C(c3ccc(Cl)cc3)CC2)cc1)(Oc1ccccc1)C(=O)O
InChIInChI=1S/C29H30ClNO4/c1-29(28(32)33,35-27-5-3-2-4-6-27)21-22-7-13-26(14-8-22)34-20-19-31-17-15-24(16-18-31)23-9-11-25(30)12-10-23/h2-15H,16-21H2,1H3,(H,32,33)
InChIKeyFEDDVMAFQBIHHZ-UHFFFAOYSA-N
XLogP5.97
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.02
LogP ≤ 55.97
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-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-methyl-2-phenoxypropanoic acid?
The IUPAC name of 3-[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-methyl-2-phenoxypropanoic acid (CID 44579480) is 3-[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-methyl-2-phenoxypropanoic acid.
What is the SMILES notation for 3-[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-methyl-2-phenoxypropanoic acid?
The canonical SMILES for 3-[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-methyl-2-phenoxypropanoic acid is CC(Cc1ccc(OCCN2CC=C(c3ccc(Cl)cc3)CC2)cc1)(Oc1ccccc1)C(=O)O.
What is the InChIKey of 3-[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-methyl-2-phenoxypropanoic acid?
The InChIKey is FEDDVMAFQBIHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClNO4/c1-29(28(32)33,35-27-5-3-2-4-6-27)21-22-7-13-26(14-8-22)34-20-19-31-17-15-24(16-18-31)23-9-11-25(30)12-10-23/h2-15H,16-21H2,1H3,(H,32,33).
What are the key properties of 3-[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-methyl-2-phenoxypropanoic acid?
3-[4-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-methyl-2-phenoxypropanoic acid has a molecular weight of 492.02 g/mol, XLogP of 5.97, 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-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethoxy]phenyl]-2-methyl-2-phenoxypropanoic acid is sourced from PubChem (CID 44579480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).