cyclooctyl 2-(4-methyl-5-phenyl-1,3-oxazol-2-yl)benzoate

C25H27NO3 — CID 54365561

IUPACcyclooctyl 2-(4-methyl-5-phenyl-1,3-oxazol-2-yl)benzoate
SMILESCc1nc(-c2ccccc2C(=O)OC2CCCCCCC2)oc1-c1ccccc1
InChIInChI=1S/C25H27NO3/c1-18-23(19-12-6-5-7-13-19)29-24(26-18)21-16-10-11-17-22(21)25(27)28-20-14-8-3-2-4-9-15-20/h5-7,10-13,16-17,20H,2-4,8-9,14-15H2,1H3
InChIKeyUPNIJGSQOAENCV-UHFFFAOYSA-N
MW389.50 g/mol
LogP6.59
Rot. Bonds4

About cyclooctyl 2-(4-methyl-5-phenyl-1,3-oxazol-2-yl)benzoate

cyclooctyl 2-(4-methyl-5-phenyl-1,3-oxazol-2-yl)benzoate (PubChem CID 54365561) has the molecular formula C25H27NO3 and a molecular weight of 389.50 g/mol. Its IUPAC name is cyclooctyl 2-(4-methyl-5-phenyl-1,3-oxazol-2-yl)benzoate.

Molecular Properties

Compound Namecyclooctyl 2-(4-methyl-5-phenyl-1,3-oxazol-2-yl)benzoate
PubChem CID54365561
Molecular FormulaC25H27NO3
Molecular Weight389.50 g/mol
Exact Mass389.20
IUPAC Namecyclooctyl 2-(4-methyl-5-phenyl-1,3-oxazol-2-yl)benzoate
SMILESCc1nc(-c2ccccc2C(=O)OC2CCCCCCC2)oc1-c1ccccc1
InChIInChI=1S/C25H27NO3/c1-18-23(19-12-6-5-7-13-19)29-24(26-18)21-16-10-11-17-22(21)25(27)28-20-14-8-3-2-4-9-15-20/h5-7,10-13,16-17,20H,2-4,8-9,14-15H2,1H3
InChIKeyUPNIJGSQOAENCV-UHFFFAOYSA-N
XLogP6.59
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.50
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyclooctyl 2-(4-methyl-5-phenyl-1,3-oxazol-2-yl)benzoate?
The IUPAC name of cyclooctyl 2-(4-methyl-5-phenyl-1,3-oxazol-2-yl)benzoate (CID 54365561) is cyclooctyl 2-(4-methyl-5-phenyl-1,3-oxazol-2-yl)benzoate.
What is the SMILES notation for cyclooctyl 2-(4-methyl-5-phenyl-1,3-oxazol-2-yl)benzoate?
The canonical SMILES for cyclooctyl 2-(4-methyl-5-phenyl-1,3-oxazol-2-yl)benzoate is Cc1nc(-c2ccccc2C(=O)OC2CCCCCCC2)oc1-c1ccccc1.
What is the InChIKey of cyclooctyl 2-(4-methyl-5-phenyl-1,3-oxazol-2-yl)benzoate?
The InChIKey is UPNIJGSQOAENCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO3/c1-18-23(19-12-6-5-7-13-19)29-24(26-18)21-16-10-11-17-22(21)25(27)28-20-14-8-3-2-4-9-15-20/h5-7,10-13,16-17,20H,2-4,8-9,14-15H2,1H3.
What are the key properties of cyclooctyl 2-(4-methyl-5-phenyl-1,3-oxazol-2-yl)benzoate?
cyclooctyl 2-(4-methyl-5-phenyl-1,3-oxazol-2-yl)benzoate has a molecular weight of 389.50 g/mol, XLogP of 6.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclooctyl 2-(4-methyl-5-phenyl-1,3-oxazol-2-yl)benzoate is sourced from PubChem (CID 54365561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).