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

C23H22F2N2O4 — CID 90307846

IUPAC3-[2-[4-[(2,3-difluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]butanoic acid
SMILESCC(CC(=O)O)N1CCc2oc(-c3ccc(OCc4cccc(F)c4F)cc3)nc2C1
InChIInChI=1S/C23H22F2N2O4/c1-14(11-21(28)29)27-10-9-20-19(12-27)26-23(31-20)15-5-7-17(8-6-15)30-13-16-3-2-4-18(24)22(16)25/h2-8,14H,9-13H2,1H3,(H,28,29)
InChIKeyISKOJBCBMGSCTH-UHFFFAOYSA-N
MW428.44 g/mol
LogP4.42
Rot. Bonds7

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

3-[2-[4-[(2,3-difluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]butanoic acid (PubChem CID 90307846) has the molecular formula C23H22F2N2O4 and a molecular weight of 428.44 g/mol. Its IUPAC name is 3-[2-[4-[(2,3-difluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]butanoic acid.

Molecular Properties

Compound Name3-[2-[4-[(2,3-difluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]butanoic acid
PubChem CID90307846
Molecular FormulaC23H22F2N2O4
Molecular Weight428.44 g/mol
Exact Mass428.15
IUPAC Name3-[2-[4-[(2,3-difluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]butanoic acid
SMILESCC(CC(=O)O)N1CCc2oc(-c3ccc(OCc4cccc(F)c4F)cc3)nc2C1
InChIInChI=1S/C23H22F2N2O4/c1-14(11-21(28)29)27-10-9-20-19(12-27)26-23(31-20)15-5-7-17(8-6-15)30-13-16-3-2-4-18(24)22(16)25/h2-8,14H,9-13H2,1H3,(H,28,29)
InChIKeyISKOJBCBMGSCTH-UHFFFAOYSA-N
XLogP4.42
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(2,3-difluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]butanoic acid?
The IUPAC name of 3-[2-[4-[(2,3-difluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]butanoic acid (CID 90307846) is 3-[2-[4-[(2,3-difluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]butanoic acid.
What is the SMILES notation for 3-[2-[4-[(2,3-difluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]butanoic acid?
The canonical SMILES for 3-[2-[4-[(2,3-difluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]butanoic acid is CC(CC(=O)O)N1CCc2oc(-c3ccc(OCc4cccc(F)c4F)cc3)nc2C1.
What is the InChIKey of 3-[2-[4-[(2,3-difluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]butanoic acid?
The InChIKey is ISKOJBCBMGSCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N2O4/c1-14(11-21(28)29)27-10-9-20-19(12-27)26-23(31-20)15-5-7-17(8-6-15)30-13-16-3-2-4-18(24)22(16)25/h2-8,14H,9-13H2,1H3,(H,28,29).
What are the key properties of 3-[2-[4-[(2,3-difluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]butanoic acid?
3-[2-[4-[(2,3-difluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]butanoic acid has a molecular weight of 428.44 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[(2,3-difluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]butanoic acid is sourced from PubChem (CID 90307846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).