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

C20H23NO3 — CID 7455189

IUPAC3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-benzoxazol-2-one
SMILESCc1ccc(C(C)C)c(OCCCn2c(=O)oc3ccccc32)c1
InChIInChI=1S/C20H23NO3/c1-14(2)16-10-9-15(3)13-19(16)23-12-6-11-21-17-7-4-5-8-18(17)24-20(21)22/h4-5,7-10,13-14H,6,11-12H2,1-3H3
InChIKeyWDLJUJHDVHMLOQ-UHFFFAOYSA-N
MW325.41 g/mol
LogP4.50
Rot. Bonds6

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

3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-benzoxazol-2-one (PubChem CID 7455189) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is 3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-benzoxazol-2-one
PubChem CID7455189
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-benzoxazol-2-one
SMILESCc1ccc(C(C)C)c(OCCCn2c(=O)oc3ccccc32)c1
InChIInChI=1S/C20H23NO3/c1-14(2)16-10-9-15(3)13-19(16)23-12-6-11-21-17-7-4-5-8-18(17)24-20(21)22/h4-5,7-10,13-14H,6,11-12H2,1-3H3
InChIKeyWDLJUJHDVHMLOQ-UHFFFAOYSA-N
XLogP4.50
TPSA44.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 54.50
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 3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-benzoxazol-2-one (CID 7455189) is 3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-benzoxazol-2-one is Cc1ccc(C(C)C)c(OCCCn2c(=O)oc3ccccc32)c1.
What is the InChIKey of 3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-benzoxazol-2-one?
The InChIKey is WDLJUJHDVHMLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c1-14(2)16-10-9-15(3)13-19(16)23-12-6-11-21-17-7-4-5-8-18(17)24-20(21)22/h4-5,7-10,13-14H,6,11-12H2,1-3H3.
What are the key properties of 3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-benzoxazol-2-one?
3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-benzoxazol-2-one has a molecular weight of 325.41 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 7455189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).