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

C17H17NO3 — CID 2147692

IUPAC3-[3-(3-methylphenoxy)propyl]-1,3-benzoxazol-2-one
SMILESCc1cccc(OCCCn2c(=O)oc3ccccc32)c1
InChIInChI=1S/C17H17NO3/c1-13-6-4-7-14(12-13)20-11-5-10-18-15-8-2-3-9-16(15)21-17(18)19/h2-4,6-9,12H,5,10-11H2,1H3
InChIKeyGNXWZPLFZLNPGO-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.37
Rot. Bonds5

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

3-[3-(3-methylphenoxy)propyl]-1,3-benzoxazol-2-one (PubChem CID 2147692) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-[3-(3-methylphenoxy)propyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[3-(3-methylphenoxy)propyl]-1,3-benzoxazol-2-one
PubChem CID2147692
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name3-[3-(3-methylphenoxy)propyl]-1,3-benzoxazol-2-one
SMILESCc1cccc(OCCCn2c(=O)oc3ccccc32)c1
InChIInChI=1S/C17H17NO3/c1-13-6-4-7-14(12-13)20-11-5-10-18-15-8-2-3-9-16(15)21-17(18)19/h2-4,6-9,12H,5,10-11H2,1H3
InChIKeyGNXWZPLFZLNPGO-UHFFFAOYSA-N
XLogP3.37
TPSA44.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.37
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-(3-methylphenoxy)propyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[3-(3-methylphenoxy)propyl]-1,3-benzoxazol-2-one (CID 2147692) is 3-[3-(3-methylphenoxy)propyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[3-(3-methylphenoxy)propyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[3-(3-methylphenoxy)propyl]-1,3-benzoxazol-2-one is Cc1cccc(OCCCn2c(=O)oc3ccccc32)c1.
What is the InChIKey of 3-[3-(3-methylphenoxy)propyl]-1,3-benzoxazol-2-one?
The InChIKey is GNXWZPLFZLNPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-13-6-4-7-14(12-13)20-11-5-10-18-15-8-2-3-9-16(15)21-17(18)19/h2-4,6-9,12H,5,10-11H2,1H3.
What are the key properties of 3-[3-(3-methylphenoxy)propyl]-1,3-benzoxazol-2-one?
3-[3-(3-methylphenoxy)propyl]-1,3-benzoxazol-2-one has a molecular weight of 283.33 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-methylphenoxy)propyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 2147692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).