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

C20H21ClN2O4 — CID 70692232

IUPAC5-[2-(3-chloro-4-propan-2-yloxyphenyl)-[1,3]oxazolo[5,4-b]pyridin-6-yl]pentanoic acid
SMILESCC(C)Oc1ccc(-c2nc3cc(CCCCC(=O)O)cnc3o2)cc1Cl
InChIInChI=1S/C20H21ClN2O4/c1-12(2)26-17-8-7-14(10-15(17)21)19-23-16-9-13(11-22-20(16)27-19)5-3-4-6-18(24)25/h7-12H,3-6H2,1-2H3,(H,24,25)
InChIKeyKVYGLOPNGDNBCD-UHFFFAOYSA-N
MW388.85 g/mol
LogP5.13
Rot. Bonds8

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

5-[2-(3-chloro-4-propan-2-yloxyphenyl)-[1,3]oxazolo[5,4-b]pyridin-6-yl]pentanoic acid (PubChem CID 70692232) has the molecular formula C20H21ClN2O4 and a molecular weight of 388.85 g/mol. Its IUPAC name is 5-[2-(3-chloro-4-propan-2-yloxyphenyl)-[1,3]oxazolo[5,4-b]pyridin-6-yl]pentanoic acid.

Molecular Properties

Compound Name5-[2-(3-chloro-4-propan-2-yloxyphenyl)-[1,3]oxazolo[5,4-b]pyridin-6-yl]pentanoic acid
PubChem CID70692232
Molecular FormulaC20H21ClN2O4
Molecular Weight388.85 g/mol
Exact Mass388.12
IUPAC Name5-[2-(3-chloro-4-propan-2-yloxyphenyl)-[1,3]oxazolo[5,4-b]pyridin-6-yl]pentanoic acid
SMILESCC(C)Oc1ccc(-c2nc3cc(CCCCC(=O)O)cnc3o2)cc1Cl
InChIInChI=1S/C20H21ClN2O4/c1-12(2)26-17-8-7-14(10-15(17)21)19-23-16-9-13(11-22-20(16)27-19)5-3-4-6-18(24)25/h7-12H,3-6H2,1-2H3,(H,24,25)
InChIKeyKVYGLOPNGDNBCD-UHFFFAOYSA-N
XLogP5.13
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.85
LogP ≤ 55.13
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 5-[2-(3-chloro-4-propan-2-yloxyphenyl)-[1,3]oxazolo[5,4-b]pyridin-6-yl]pentanoic acid?
The IUPAC name of 5-[2-(3-chloro-4-propan-2-yloxyphenyl)-[1,3]oxazolo[5,4-b]pyridin-6-yl]pentanoic acid (CID 70692232) is 5-[2-(3-chloro-4-propan-2-yloxyphenyl)-[1,3]oxazolo[5,4-b]pyridin-6-yl]pentanoic acid.
What is the SMILES notation for 5-[2-(3-chloro-4-propan-2-yloxyphenyl)-[1,3]oxazolo[5,4-b]pyridin-6-yl]pentanoic acid?
The canonical SMILES for 5-[2-(3-chloro-4-propan-2-yloxyphenyl)-[1,3]oxazolo[5,4-b]pyridin-6-yl]pentanoic acid is CC(C)Oc1ccc(-c2nc3cc(CCCCC(=O)O)cnc3o2)cc1Cl.
What is the InChIKey of 5-[2-(3-chloro-4-propan-2-yloxyphenyl)-[1,3]oxazolo[5,4-b]pyridin-6-yl]pentanoic acid?
The InChIKey is KVYGLOPNGDNBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O4/c1-12(2)26-17-8-7-14(10-15(17)21)19-23-16-9-13(11-22-20(16)27-19)5-3-4-6-18(24)25/h7-12H,3-6H2,1-2H3,(H,24,25).
What are the key properties of 5-[2-(3-chloro-4-propan-2-yloxyphenyl)-[1,3]oxazolo[5,4-b]pyridin-6-yl]pentanoic acid?
5-[2-(3-chloro-4-propan-2-yloxyphenyl)-[1,3]oxazolo[5,4-b]pyridin-6-yl]pentanoic acid has a molecular weight of 388.85 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-chloro-4-propan-2-yloxyphenyl)-[1,3]oxazolo[5,4-b]pyridin-6-yl]pentanoic acid is sourced from PubChem (CID 70692232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).