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

C23H22ClFN2O4 — CID 134686670

IUPAC4-[2-[4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]butanoic acid
SMILESO=C(O)CCCN1CCc2oc(-c3ccc(OCc4ccc(Cl)cc4)cc3F)nc2C1
InChIInChI=1S/C23H22ClFN2O4/c24-16-5-3-15(4-6-16)14-30-17-7-8-18(19(25)12-17)23-26-20-13-27(10-1-2-22(28)29)11-9-21(20)31-23/h3-8,12H,1-2,9-11,13-14H2,(H,28,29)
InChIKeyFLCOYXRNFCJQIB-UHFFFAOYSA-N
MW444.89 g/mol
LogP4.94
Rot. Bonds8

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

4-[2-[4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]butanoic acid (PubChem CID 134686670) has the molecular formula C23H22ClFN2O4 and a molecular weight of 444.89 g/mol. Its IUPAC name is 4-[2-[4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]butanoic acid.

Molecular Properties

Compound Name4-[2-[4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]butanoic acid
PubChem CID134686670
Molecular FormulaC23H22ClFN2O4
Molecular Weight444.89 g/mol
Exact Mass444.13
IUPAC Name4-[2-[4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]butanoic acid
SMILESO=C(O)CCCN1CCc2oc(-c3ccc(OCc4ccc(Cl)cc4)cc3F)nc2C1
InChIInChI=1S/C23H22ClFN2O4/c24-16-5-3-15(4-6-16)14-30-17-7-8-18(19(25)12-17)23-26-20-13-27(10-1-2-22(28)29)11-9-21(20)31-23/h3-8,12H,1-2,9-11,13-14H2,(H,28,29)
InChIKeyFLCOYXRNFCJQIB-UHFFFAOYSA-N
XLogP4.94
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.89
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]butanoic acid?
The IUPAC name of 4-[2-[4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]butanoic acid (CID 134686670) is 4-[2-[4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]butanoic acid.
What is the SMILES notation for 4-[2-[4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]butanoic acid?
The canonical SMILES for 4-[2-[4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]butanoic acid is O=C(O)CCCN1CCc2oc(-c3ccc(OCc4ccc(Cl)cc4)cc3F)nc2C1.
What is the InChIKey of 4-[2-[4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]butanoic acid?
The InChIKey is FLCOYXRNFCJQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN2O4/c24-16-5-3-15(4-6-16)14-30-17-7-8-18(19(25)12-17)23-26-20-13-27(10-1-2-22(28)29)11-9-21(20)31-23/h3-8,12H,1-2,9-11,13-14H2,(H,28,29).
What are the key properties of 4-[2-[4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]butanoic acid?
4-[2-[4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]butanoic acid has a molecular weight of 444.89 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(4-chlorophenyl)methoxy]-2-fluorophenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]butanoic acid is sourced from PubChem (CID 134686670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).