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

C23H22F2N2O4 — CID 56598048

IUPAC4-[2-[4-[(2,3-difluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]butanoic acid
SMILESO=C(O)CCCN1CCc2oc(-c3ccc(OCc4cccc(F)c4F)cc3)nc2C1
InChIInChI=1S/C23H22F2N2O4/c24-18-4-1-3-16(22(18)25)14-30-17-8-6-15(7-9-17)23-26-19-13-27(11-2-5-21(28)29)12-10-20(19)31-23/h1,3-4,6-9H,2,5,10-14H2,(H,28,29)
InChIKeyULNVCRZQGSVLMY-UHFFFAOYSA-N
MW428.44 g/mol
LogP4.42
Rot. Bonds8

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

4-[2-[4-[(2,3-difluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]butanoic acid (PubChem CID 56598048) has the molecular formula C23H22F2N2O4 and a molecular weight of 428.44 g/mol. Its IUPAC name is 4-[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 Name4-[2-[4-[(2,3-difluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]butanoic acid
PubChem CID56598048
Molecular FormulaC23H22F2N2O4
Molecular Weight428.44 g/mol
Exact Mass428.15
IUPAC Name4-[2-[4-[(2,3-difluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]butanoic acid
SMILESO=C(O)CCCN1CCc2oc(-c3ccc(OCc4cccc(F)c4F)cc3)nc2C1
InChIInChI=1S/C23H22F2N2O4/c24-18-4-1-3-16(22(18)25)14-30-17-8-6-15(7-9-17)23-26-19-13-27(11-2-5-21(28)29)12-10-20(19)31-23/h1,3-4,6-9H,2,5,10-14H2,(H,28,29)
InChIKeyULNVCRZQGSVLMY-UHFFFAOYSA-N
XLogP4.42
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
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 4-[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 4-[2-[4-[(2,3-difluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]butanoic acid (CID 56598048) is 4-[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 4-[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 4-[2-[4-[(2,3-difluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]butanoic acid is O=C(O)CCCN1CCc2oc(-c3ccc(OCc4cccc(F)c4F)cc3)nc2C1.
What is the InChIKey of 4-[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 ULNVCRZQGSVLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N2O4/c24-18-4-1-3-16(22(18)25)14-30-17-8-6-15(7-9-17)23-26-19-13-27(11-2-5-21(28)29)12-10-20(19)31-23/h1,3-4,6-9H,2,5,10-14H2,(H,28,29).
What are the key properties of 4-[2-[4-[(2,3-difluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]butanoic acid?
4-[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, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[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 56598048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).