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

C18H19NO3 — CID 2130278

IUPAC5-methyl-3-[3-(3-methylphenoxy)propyl]-1,3-benzoxazol-2-one
SMILESCc1cccc(OCCCn2c(=O)oc3ccc(C)cc32)c1
InChIInChI=1S/C18H19NO3/c1-13-5-3-6-15(11-13)21-10-4-9-19-16-12-14(2)7-8-17(16)22-18(19)20/h3,5-8,11-12H,4,9-10H2,1-2H3
InChIKeyPPPCUNSSWONMHM-UHFFFAOYSA-N
MW297.35 g/mol
LogP3.68
Rot. Bonds5

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

5-methyl-3-[3-(3-methylphenoxy)propyl]-1,3-benzoxazol-2-one (PubChem CID 2130278) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 5-methyl-3-[3-(3-methylphenoxy)propyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-methyl-3-[3-(3-methylphenoxy)propyl]-1,3-benzoxazol-2-one
PubChem CID2130278
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name5-methyl-3-[3-(3-methylphenoxy)propyl]-1,3-benzoxazol-2-one
SMILESCc1cccc(OCCCn2c(=O)oc3ccc(C)cc32)c1
InChIInChI=1S/C18H19NO3/c1-13-5-3-6-15(11-13)21-10-4-9-19-16-12-14(2)7-8-17(16)22-18(19)20/h3,5-8,11-12H,4,9-10H2,1-2H3
InChIKeyPPPCUNSSWONMHM-UHFFFAOYSA-N
XLogP3.68
TPSA44.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.68
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-(3-methylphenoxy)propyl]-1,3-benzoxazol-2-one?
The IUPAC name of 5-methyl-3-[3-(3-methylphenoxy)propyl]-1,3-benzoxazol-2-one (CID 2130278) is 5-methyl-3-[3-(3-methylphenoxy)propyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-methyl-3-[3-(3-methylphenoxy)propyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 5-methyl-3-[3-(3-methylphenoxy)propyl]-1,3-benzoxazol-2-one is Cc1cccc(OCCCn2c(=O)oc3ccc(C)cc32)c1.
What is the InChIKey of 5-methyl-3-[3-(3-methylphenoxy)propyl]-1,3-benzoxazol-2-one?
The InChIKey is PPPCUNSSWONMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-13-5-3-6-15(11-13)21-10-4-9-19-16-12-14(2)7-8-17(16)22-18(19)20/h3,5-8,11-12H,4,9-10H2,1-2H3.
What are the key properties of 5-methyl-3-[3-(3-methylphenoxy)propyl]-1,3-benzoxazol-2-one?
5-methyl-3-[3-(3-methylphenoxy)propyl]-1,3-benzoxazol-2-one has a molecular weight of 297.35 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[3-(3-methylphenoxy)propyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 2130278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).