[3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(4-phenoxyphenyl)methanone

C25H19ClN2O5 — CID 136500773

About [3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(4-phenoxyphenyl)methanone

[3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(4-phenoxyphenyl)methanone (PubChem CID 136500773) has the molecular formula C25H19ClN2O5 and a molecular weight of 462.89 g/mol. Its IUPAC name is [3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(4-phenoxyphenyl)methanone.

Molecular Properties

• Compound Name: [3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(4-phenoxyphenyl)methanone
• PubChem CID: 136500773
• Molecular Formula: C25H19ClN2O5
• Molecular Weight: 462.89 g/mol
• Exact Mass: 462.10
• IUPAC Name: [3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(4-phenoxyphenyl)methanone
• SMILES: O=C(c1ccc(Oc2ccccc2)cc1)N1CCc2noc(-c3cc(Cl)c(O)cc3O)c2C1
• InChI: InChI=1S/C25H19ClN2O5/c26-20-12-18(22(29)13-23(20)30)24-19-14-28(11-10-21(19)27-33-24)25(31)15-6-8-17(9-7-15)32-16-4-2-1-3-5-16/h1-9,12-13,29-30H,10-11,14H2
• InChIKey: IDQZNTHGAUSTKD-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 96.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.89
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(4-phenoxyphenyl)methanone?

The IUPAC name of [3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(4-phenoxyphenyl)methanone (CID 136500773) is [3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(4-phenoxyphenyl)methanone.

What is the SMILES notation for [3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(4-phenoxyphenyl)methanone?

The canonical SMILES for [3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(4-phenoxyphenyl)methanone is O=C(c1ccc(Oc2ccccc2)cc1)N1CCc2noc(-c3cc(Cl)c(O)cc3O)c2C1.

What is the InChIKey of [3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(4-phenoxyphenyl)methanone?

The InChIKey is IDQZNTHGAUSTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN2O5/c26-20-12-18(22(29)13-23(20)30)24-19-14-28(11-10-21(19)27-33-24)25(31)15-6-8-17(9-7-15)32-16-4-2-1-3-5-16/h1-9,12-13,29-30H,10-11,14H2.

What are the key properties of [3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(4-phenoxyphenyl)methanone?

[3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(4-phenoxyphenyl)methanone has a molecular weight of 462.89 g/mol, XLogP of 5.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(5-chloro-2,4-dihydroxyphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(4-phenoxyphenyl)methanone is sourced from PubChem (CID 136500773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).