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

C19H21NO3 — CID 2130281

IUPAC3-[(2-butoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one
SMILESCCCCOc1ccccc1Cn1c(=O)oc2ccc(C)cc21
InChIInChI=1S/C19H21NO3/c1-3-4-11-22-17-8-6-5-7-15(17)13-20-16-12-14(2)9-10-18(16)23-19(20)21/h5-10,12H,3-4,11,13H2,1-2H3
InChIKeyXRNDJKQCWIBOHJ-UHFFFAOYSA-N
MW311.38 g/mol
LogP4.13
Rot. Bonds6

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

3-[(2-butoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one (PubChem CID 2130281) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is 3-[(2-butoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[(2-butoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one
PubChem CID2130281
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name3-[(2-butoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one
SMILESCCCCOc1ccccc1Cn1c(=O)oc2ccc(C)cc21
InChIInChI=1S/C19H21NO3/c1-3-4-11-22-17-8-6-5-7-15(17)13-20-16-12-14(2)9-10-18(16)23-19(20)21/h5-10,12H,3-4,11,13H2,1-2H3
InChIKeyXRNDJKQCWIBOHJ-UHFFFAOYSA-N
XLogP4.13
TPSA44.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 54.13
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-[(2-butoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 3-[(2-butoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one (CID 2130281) is 3-[(2-butoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[(2-butoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[(2-butoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one is CCCCOc1ccccc1Cn1c(=O)oc2ccc(C)cc21.
What is the InChIKey of 3-[(2-butoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one?
The InChIKey is XRNDJKQCWIBOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-3-4-11-22-17-8-6-5-7-15(17)13-20-16-12-14(2)9-10-18(16)23-19(20)21/h5-10,12H,3-4,11,13H2,1-2H3.
What are the key properties of 3-[(2-butoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one?
3-[(2-butoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one has a molecular weight of 311.38 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-butoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 2130281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).