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

C18H19NO3 — CID 651488

IUPAC5-methyl-3-[(2-propoxyphenyl)methyl]-1,3-benzoxazol-2-one
SMILESCCCOc1ccccc1Cn1c(=O)oc2ccc(C)cc21
InChIInChI=1S/C18H19NO3/c1-3-10-21-16-7-5-4-6-14(16)12-19-15-11-13(2)8-9-17(15)22-18(19)20/h4-9,11H,3,10,12H2,1-2H3
InChIKeyNXTHRGWVVHSRTM-UHFFFAOYSA-N
MW297.35 g/mol
LogP3.74
Rot. Bonds5

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

5-methyl-3-[(2-propoxyphenyl)methyl]-1,3-benzoxazol-2-one (PubChem CID 651488) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 5-methyl-3-[(2-propoxyphenyl)methyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-methyl-3-[(2-propoxyphenyl)methyl]-1,3-benzoxazol-2-one
PubChem CID651488
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name5-methyl-3-[(2-propoxyphenyl)methyl]-1,3-benzoxazol-2-one
SMILESCCCOc1ccccc1Cn1c(=O)oc2ccc(C)cc21
InChIInChI=1S/C18H19NO3/c1-3-10-21-16-7-5-4-6-14(16)12-19-15-11-13(2)8-9-17(15)22-18(19)20/h4-9,11H,3,10,12H2,1-2H3
InChIKeyNXTHRGWVVHSRTM-UHFFFAOYSA-N
XLogP3.74
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 ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[(2-propoxyphenyl)methyl]-1,3-benzoxazol-2-one?
The IUPAC name of 5-methyl-3-[(2-propoxyphenyl)methyl]-1,3-benzoxazol-2-one (CID 651488) is 5-methyl-3-[(2-propoxyphenyl)methyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-methyl-3-[(2-propoxyphenyl)methyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 5-methyl-3-[(2-propoxyphenyl)methyl]-1,3-benzoxazol-2-one is CCCOc1ccccc1Cn1c(=O)oc2ccc(C)cc21.
What is the InChIKey of 5-methyl-3-[(2-propoxyphenyl)methyl]-1,3-benzoxazol-2-one?
The InChIKey is NXTHRGWVVHSRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-3-10-21-16-7-5-4-6-14(16)12-19-15-11-13(2)8-9-17(15)22-18(19)20/h4-9,11H,3,10,12H2,1-2H3.
What are the key properties of 5-methyl-3-[(2-propoxyphenyl)methyl]-1,3-benzoxazol-2-one?
5-methyl-3-[(2-propoxyphenyl)methyl]-1,3-benzoxazol-2-one has a molecular weight of 297.35 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[(2-propoxyphenyl)methyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 651488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).