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

C18H19NO3 — CID 2130277

IUPAC5-methyl-3-[3-(2-methylphenoxy)propyl]-1,3-benzoxazol-2-one
SMILESCc1ccc2oc(=O)n(CCCOc3ccccc3C)c2c1
InChIInChI=1S/C18H19NO3/c1-13-8-9-17-15(12-13)19(18(20)22-17)10-5-11-21-16-7-4-3-6-14(16)2/h3-4,6-9,12H,5,10-11H2,1-2H3
InChIKeyDTBKMWVLOSLSNO-UHFFFAOYSA-N
MW297.35 g/mol
LogP3.68
Rot. Bonds5

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

5-methyl-3-[3-(2-methylphenoxy)propyl]-1,3-benzoxazol-2-one (PubChem CID 2130277) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 5-methyl-3-[3-(2-methylphenoxy)propyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-methyl-3-[3-(2-methylphenoxy)propyl]-1,3-benzoxazol-2-one
PubChem CID2130277
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name5-methyl-3-[3-(2-methylphenoxy)propyl]-1,3-benzoxazol-2-one
SMILESCc1ccc2oc(=O)n(CCCOc3ccccc3C)c2c1
InChIInChI=1S/C18H19NO3/c1-13-8-9-17-15(12-13)19(18(20)22-17)10-5-11-21-16-7-4-3-6-14(16)2/h3-4,6-9,12H,5,10-11H2,1-2H3
InChIKeyDTBKMWVLOSLSNO-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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Related Compounds

3-Benzyl-5-methyl-3H-benzooxazol-2-one
CID 1087842
N-(2,3-dihydro-1-benzofuran-7-ylmethyl)-2-fluoro-N-(2-phenoxyphenyl)acetamide
CID 53239668
3-benzyl-5-fluorobenzo[d]oxazol-2(3H)-one
CID 52942744
3-[1-(4-Ethoxy-1-methylcyclohexyl)piperidin-4-yl]-6-fluoro-5-methyl-1,3-benzoxazol-2-one
CID 42598358
3-(4-ethoxybenzyl)-1,3-benzoxazol-2(3H)-one
CID 2989877
3-(2-Methoxy-benzyl)-5-methyl-3H-benzooxazol-2-one
CID 851211
ethyl 2-(5-methyl-2-oxobenzo[d]oxazol-3(2H)-yl)acetate
CID 2056744
3-[(3-Methoxyphenyl)methyl]-1,3-benzoxazol-2-one
CID 2086421
3-[(3-Fluorophenyl)methyl]-1,3-benzoxazol-2-one
CID 8071109
3-[2-(4-Phenylpiperidin-1-yl)ethyl]-1,3-benzoxazol-2-one
CID 59630039
3-benzyl-6-methylbenzo[d]oxazol-2(3H)-one
CID 52950186
6-[4-[4-(2-Methoxyphenyl)piperazin-1-yl]butyl]-3-methyl-1,3-benzoxazol-2-one
CID 10408385

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[3-(2-methylphenoxy)propyl]-1,3-benzoxazol-2-one?
The IUPAC name of 5-methyl-3-[3-(2-methylphenoxy)propyl]-1,3-benzoxazol-2-one (CID 2130277) is 5-methyl-3-[3-(2-methylphenoxy)propyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-methyl-3-[3-(2-methylphenoxy)propyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 5-methyl-3-[3-(2-methylphenoxy)propyl]-1,3-benzoxazol-2-one is Cc1ccc2oc(=O)n(CCCOc3ccccc3C)c2c1.
What is the InChIKey of 5-methyl-3-[3-(2-methylphenoxy)propyl]-1,3-benzoxazol-2-one?
The InChIKey is DTBKMWVLOSLSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-13-8-9-17-15(12-13)19(18(20)22-17)10-5-11-21-16-7-4-3-6-14(16)2/h3-4,6-9,12H,5,10-11H2,1-2H3.
What are the key properties of 5-methyl-3-[3-(2-methylphenoxy)propyl]-1,3-benzoxazol-2-one?
5-methyl-3-[3-(2-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-(2-methylphenoxy)propyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 2130277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).