2-methylpropyl 4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]benzoate

C22H23NO4 — CID 155541541

IUPAC2-methylpropyl 4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]benzoate
SMILESCc1onc(-c2ccccc2)c1COc1ccc(C(=O)OCC(C)C)cc1
InChIInChI=1S/C22H23NO4/c1-15(2)13-26-22(24)18-9-11-19(12-10-18)25-14-20-16(3)27-23-21(20)17-7-5-4-6-8-17/h4-12,15H,13-14H2,1-3H3
InChIKeyKIVSMRXIEPHILZ-UHFFFAOYSA-N
MW365.43 g/mol
LogP5.04
Rot. Bonds7

About 2-methylpropyl 4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]benzoate

2-methylpropyl 4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]benzoate (PubChem CID 155541541) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is 2-methylpropyl 4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]benzoate.

Molecular Properties

Compound Name2-methylpropyl 4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]benzoate
PubChem CID155541541
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name2-methylpropyl 4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]benzoate
SMILESCc1onc(-c2ccccc2)c1COc1ccc(C(=O)OCC(C)C)cc1
InChIInChI=1S/C22H23NO4/c1-15(2)13-26-22(24)18-9-11-19(12-10-18)25-14-20-16(3)27-23-21(20)17-7-5-4-6-8-17/h4-12,15H,13-14H2,1-3H3
InChIKeyKIVSMRXIEPHILZ-UHFFFAOYSA-N
XLogP5.04
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.43
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]benzoate?
The IUPAC name of 2-methylpropyl 4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]benzoate (CID 155541541) is 2-methylpropyl 4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]benzoate.
What is the SMILES notation for 2-methylpropyl 4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]benzoate?
The canonical SMILES for 2-methylpropyl 4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]benzoate is Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)OCC(C)C)cc1.
What is the InChIKey of 2-methylpropyl 4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]benzoate?
The InChIKey is KIVSMRXIEPHILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4/c1-15(2)13-26-22(24)18-9-11-19(12-10-18)25-14-20-16(3)27-23-21(20)17-7-5-4-6-8-17/h4-12,15H,13-14H2,1-3H3.
What are the key properties of 2-methylpropyl 4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]benzoate?
2-methylpropyl 4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]benzoate has a molecular weight of 365.43 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]benzoate is sourced from PubChem (CID 155541541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).