[5-(4-chlorophenyl)-3-(3-methylbutan-2-yl)-1,2-oxazol-4-yl]-pyridin-3-ylmethanol

C20H21ClN2O2 — CID 58463283

IUPAC[5-(4-chlorophenyl)-3-(3-methylbutan-2-yl)-1,2-oxazol-4-yl]-pyridin-3-ylmethanol
SMILESCC(C)C(C)c1noc(-c2ccc(Cl)cc2)c1C(O)c1cccnc1
InChIInChI=1S/C20H21ClN2O2/c1-12(2)13(3)18-17(19(24)15-5-4-10-22-11-15)20(25-23-18)14-6-8-16(21)9-7-14/h4-13,19,24H,1-3H3
InChIKeyZTIRLZSMSHYVNC-UHFFFAOYSA-N
MW356.85 g/mol
LogP5.23
Rot. Bonds5

About [5-(4-chlorophenyl)-3-(3-methylbutan-2-yl)-1,2-oxazol-4-yl]-pyridin-3-ylmethanol

[5-(4-chlorophenyl)-3-(3-methylbutan-2-yl)-1,2-oxazol-4-yl]-pyridin-3-ylmethanol (PubChem CID 58463283) has the molecular formula C20H21ClN2O2 and a molecular weight of 356.85 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-3-(3-methylbutan-2-yl)-1,2-oxazol-4-yl]-pyridin-3-ylmethanol.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-3-(3-methylbutan-2-yl)-1,2-oxazol-4-yl]-pyridin-3-ylmethanol
PubChem CID58463283
Molecular FormulaC20H21ClN2O2
Molecular Weight356.85 g/mol
Exact Mass356.13
IUPAC Name[5-(4-chlorophenyl)-3-(3-methylbutan-2-yl)-1,2-oxazol-4-yl]-pyridin-3-ylmethanol
SMILESCC(C)C(C)c1noc(-c2ccc(Cl)cc2)c1C(O)c1cccnc1
InChIInChI=1S/C20H21ClN2O2/c1-12(2)13(3)18-17(19(24)15-5-4-10-22-11-15)20(25-23-18)14-6-8-16(21)9-7-14/h4-13,19,24H,1-3H3
InChIKeyZTIRLZSMSHYVNC-UHFFFAOYSA-N
XLogP5.23
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.85
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-3-(3-methylbutan-2-yl)-1,2-oxazol-4-yl]-pyridin-3-ylmethanol?
The IUPAC name of [5-(4-chlorophenyl)-3-(3-methylbutan-2-yl)-1,2-oxazol-4-yl]-pyridin-3-ylmethanol (CID 58463283) is [5-(4-chlorophenyl)-3-(3-methylbutan-2-yl)-1,2-oxazol-4-yl]-pyridin-3-ylmethanol.
What is the SMILES notation for [5-(4-chlorophenyl)-3-(3-methylbutan-2-yl)-1,2-oxazol-4-yl]-pyridin-3-ylmethanol?
The canonical SMILES for [5-(4-chlorophenyl)-3-(3-methylbutan-2-yl)-1,2-oxazol-4-yl]-pyridin-3-ylmethanol is CC(C)C(C)c1noc(-c2ccc(Cl)cc2)c1C(O)c1cccnc1.
What is the InChIKey of [5-(4-chlorophenyl)-3-(3-methylbutan-2-yl)-1,2-oxazol-4-yl]-pyridin-3-ylmethanol?
The InChIKey is ZTIRLZSMSHYVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O2/c1-12(2)13(3)18-17(19(24)15-5-4-10-22-11-15)20(25-23-18)14-6-8-16(21)9-7-14/h4-13,19,24H,1-3H3.
What are the key properties of [5-(4-chlorophenyl)-3-(3-methylbutan-2-yl)-1,2-oxazol-4-yl]-pyridin-3-ylmethanol?
[5-(4-chlorophenyl)-3-(3-methylbutan-2-yl)-1,2-oxazol-4-yl]-pyridin-3-ylmethanol has a molecular weight of 356.85 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)-3-(3-methylbutan-2-yl)-1,2-oxazol-4-yl]-pyridin-3-ylmethanol is sourced from PubChem (CID 58463283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).