6-[2-(3-chloro-4-propan-2-yloxyphenyl)-[1,3]oxazolo[5,4-b]pyridin-6-yl]hexanoic acid

C21H23ClN2O4 — CID 70685933

IUPAC6-[2-(3-chloro-4-propan-2-yloxyphenyl)-[1,3]oxazolo[5,4-b]pyridin-6-yl]hexanoic acid
SMILESCC(C)Oc1ccc(-c2nc3cc(CCCCCC(=O)O)cnc3o2)cc1Cl
InChIInChI=1S/C21H23ClN2O4/c1-13(2)27-18-9-8-15(11-16(18)22)20-24-17-10-14(12-23-21(17)28-20)6-4-3-5-7-19(25)26/h8-13H,3-7H2,1-2H3,(H,25,26)
InChIKeyHPVBLXVXTCFNHX-UHFFFAOYSA-N
MW402.88 g/mol
LogP5.52
Rot. Bonds9

About 6-[2-(3-chloro-4-propan-2-yloxyphenyl)-[1,3]oxazolo[5,4-b]pyridin-6-yl]hexanoic acid

6-[2-(3-chloro-4-propan-2-yloxyphenyl)-[1,3]oxazolo[5,4-b]pyridin-6-yl]hexanoic acid (PubChem CID 70685933) has the molecular formula C21H23ClN2O4 and a molecular weight of 402.88 g/mol. Its IUPAC name is 6-[2-(3-chloro-4-propan-2-yloxyphenyl)-[1,3]oxazolo[5,4-b]pyridin-6-yl]hexanoic acid.

Molecular Properties

Compound Name6-[2-(3-chloro-4-propan-2-yloxyphenyl)-[1,3]oxazolo[5,4-b]pyridin-6-yl]hexanoic acid
PubChem CID70685933
Molecular FormulaC21H23ClN2O4
Molecular Weight402.88 g/mol
Exact Mass402.13
IUPAC Name6-[2-(3-chloro-4-propan-2-yloxyphenyl)-[1,3]oxazolo[5,4-b]pyridin-6-yl]hexanoic acid
SMILESCC(C)Oc1ccc(-c2nc3cc(CCCCCC(=O)O)cnc3o2)cc1Cl
InChIInChI=1S/C21H23ClN2O4/c1-13(2)27-18-9-8-15(11-16(18)22)20-24-17-10-14(12-23-21(17)28-20)6-4-3-5-7-19(25)26/h8-13H,3-7H2,1-2H3,(H,25,26)
InChIKeyHPVBLXVXTCFNHX-UHFFFAOYSA-N
XLogP5.52
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.88
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-chloro-4-propan-2-yloxyphenyl)-[1,3]oxazolo[5,4-b]pyridin-6-yl]hexanoic acid?
The IUPAC name of 6-[2-(3-chloro-4-propan-2-yloxyphenyl)-[1,3]oxazolo[5,4-b]pyridin-6-yl]hexanoic acid (CID 70685933) is 6-[2-(3-chloro-4-propan-2-yloxyphenyl)-[1,3]oxazolo[5,4-b]pyridin-6-yl]hexanoic acid.
What is the SMILES notation for 6-[2-(3-chloro-4-propan-2-yloxyphenyl)-[1,3]oxazolo[5,4-b]pyridin-6-yl]hexanoic acid?
The canonical SMILES for 6-[2-(3-chloro-4-propan-2-yloxyphenyl)-[1,3]oxazolo[5,4-b]pyridin-6-yl]hexanoic acid is CC(C)Oc1ccc(-c2nc3cc(CCCCCC(=O)O)cnc3o2)cc1Cl.
What is the InChIKey of 6-[2-(3-chloro-4-propan-2-yloxyphenyl)-[1,3]oxazolo[5,4-b]pyridin-6-yl]hexanoic acid?
The InChIKey is HPVBLXVXTCFNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O4/c1-13(2)27-18-9-8-15(11-16(18)22)20-24-17-10-14(12-23-21(17)28-20)6-4-3-5-7-19(25)26/h8-13H,3-7H2,1-2H3,(H,25,26).
What are the key properties of 6-[2-(3-chloro-4-propan-2-yloxyphenyl)-[1,3]oxazolo[5,4-b]pyridin-6-yl]hexanoic acid?
6-[2-(3-chloro-4-propan-2-yloxyphenyl)-[1,3]oxazolo[5,4-b]pyridin-6-yl]hexanoic acid has a molecular weight of 402.88 g/mol, XLogP of 5.52, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-chloro-4-propan-2-yloxyphenyl)-[1,3]oxazolo[5,4-b]pyridin-6-yl]hexanoic acid is sourced from PubChem (CID 70685933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).