5-methyl-3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-benzoxazol-2-one

C21H25NO3 — CID 2218732

IUPAC5-methyl-3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-benzoxazol-2-one
SMILESCc1ccc(C(C)C)c(OCCCn2c(=O)oc3ccc(C)cc32)c1
InChIInChI=1S/C21H25NO3/c1-14(2)17-8-6-16(4)13-20(17)24-11-5-10-22-18-12-15(3)7-9-19(18)25-21(22)23/h6-9,12-14H,5,10-11H2,1-4H3
InChIKeyLCUMYLZFROCOCQ-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.80
Rot. Bonds6

About 5-methyl-3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-benzoxazol-2-one

5-methyl-3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-benzoxazol-2-one (PubChem CID 2218732) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 5-methyl-3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-methyl-3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-benzoxazol-2-one
PubChem CID2218732
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name5-methyl-3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-benzoxazol-2-one
SMILESCc1ccc(C(C)C)c(OCCCn2c(=O)oc3ccc(C)cc32)c1
InChIInChI=1S/C21H25NO3/c1-14(2)17-8-6-16(4)13-20(17)24-11-5-10-22-18-12-15(3)7-9-19(18)25-21(22)23/h6-9,12-14H,5,10-11H2,1-4H3
InChIKeyLCUMYLZFROCOCQ-UHFFFAOYSA-N
XLogP4.80
TPSA44.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methyl-3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-benzoxazol-2-one?
The IUPAC name of 5-methyl-3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-benzoxazol-2-one (CID 2218732) is 5-methyl-3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-methyl-3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 5-methyl-3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-benzoxazol-2-one is Cc1ccc(C(C)C)c(OCCCn2c(=O)oc3ccc(C)cc32)c1.
What is the InChIKey of 5-methyl-3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-benzoxazol-2-one?
The InChIKey is LCUMYLZFROCOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-14(2)17-8-6-16(4)13-20(17)24-11-5-10-22-18-12-15(3)7-9-19(18)25-21(22)23/h6-9,12-14H,5,10-11H2,1-4H3.
What are the key properties of 5-methyl-3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-benzoxazol-2-one?
5-methyl-3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-benzoxazol-2-one has a molecular weight of 339.44 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 2218732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).