3-[2-[4-[(4-chlorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-2-methylpropanoic acid

C23H23ClN2O4 — CID 90307878

IUPAC3-[2-[4-[(4-chlorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-2-methylpropanoic acid
SMILESCC(CN1CCc2oc(-c3ccc(OCc4ccc(Cl)cc4)cc3)nc2C1)C(=O)O
InChIInChI=1S/C23H23ClN2O4/c1-15(23(27)28)12-26-11-10-21-20(13-26)25-22(30-21)17-4-8-19(9-5-17)29-14-16-2-6-18(24)7-3-16/h2-9,15H,10-14H2,1H3,(H,27,28)
InChIKeyWFZLWVVTGNVQBP-UHFFFAOYSA-N
MW426.90 g/mol
LogP4.65
Rot. Bonds7

About 3-[2-[4-[(4-chlorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-2-methylpropanoic acid

3-[2-[4-[(4-chlorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-2-methylpropanoic acid (PubChem CID 90307878) has the molecular formula C23H23ClN2O4 and a molecular weight of 426.90 g/mol. Its IUPAC name is 3-[2-[4-[(4-chlorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-[4-[(4-chlorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-2-methylpropanoic acid
PubChem CID90307878
Molecular FormulaC23H23ClN2O4
Molecular Weight426.90 g/mol
Exact Mass426.13
IUPAC Name3-[2-[4-[(4-chlorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-2-methylpropanoic acid
SMILESCC(CN1CCc2oc(-c3ccc(OCc4ccc(Cl)cc4)cc3)nc2C1)C(=O)O
InChIInChI=1S/C23H23ClN2O4/c1-15(23(27)28)12-26-11-10-21-20(13-26)25-22(30-21)17-4-8-19(9-5-17)29-14-16-2-6-18(24)7-3-16/h2-9,15H,10-14H2,1H3,(H,27,28)
InChIKeyWFZLWVVTGNVQBP-UHFFFAOYSA-N
XLogP4.65
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(4-chlorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[2-[4-[(4-chlorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-2-methylpropanoic acid (CID 90307878) is 3-[2-[4-[(4-chlorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-[4-[(4-chlorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[2-[4-[(4-chlorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-2-methylpropanoic acid is CC(CN1CCc2oc(-c3ccc(OCc4ccc(Cl)cc4)cc3)nc2C1)C(=O)O.
What is the InChIKey of 3-[2-[4-[(4-chlorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-2-methylpropanoic acid?
The InChIKey is WFZLWVVTGNVQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O4/c1-15(23(27)28)12-26-11-10-21-20(13-26)25-22(30-21)17-4-8-19(9-5-17)29-14-16-2-6-18(24)7-3-16/h2-9,15H,10-14H2,1H3,(H,27,28).
What are the key properties of 3-[2-[4-[(4-chlorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-2-methylpropanoic acid?
3-[2-[4-[(4-chlorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-2-methylpropanoic acid has a molecular weight of 426.90 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[(4-chlorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-2-methylpropanoic acid is sourced from PubChem (CID 90307878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).