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

C18H19NO3 — CID 2145488

IUPAC3-[(2-butoxyphenyl)methyl]-1,3-benzoxazol-2-one
SMILESCCCCOc1ccccc1Cn1c(=O)oc2ccccc21
InChIInChI=1S/C18H19NO3/c1-2-3-12-21-16-10-6-4-8-14(16)13-19-15-9-5-7-11-17(15)22-18(19)20/h4-11H,2-3,12-13H2,1H3
InChIKeyYQUPCKQPKSUYJD-UHFFFAOYSA-N
MW297.35 g/mol
LogP3.82
Rot. Bonds6

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

3-[(2-butoxyphenyl)methyl]-1,3-benzoxazol-2-one (PubChem CID 2145488) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 3-[(2-butoxyphenyl)methyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[(2-butoxyphenyl)methyl]-1,3-benzoxazol-2-one
PubChem CID2145488
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name3-[(2-butoxyphenyl)methyl]-1,3-benzoxazol-2-one
SMILESCCCCOc1ccccc1Cn1c(=O)oc2ccccc21
InChIInChI=1S/C18H19NO3/c1-2-3-12-21-16-10-6-4-8-14(16)13-19-15-9-5-7-11-17(15)22-18(19)20/h4-11H,2-3,12-13H2,1H3
InChIKeyYQUPCKQPKSUYJD-UHFFFAOYSA-N
XLogP3.82
TPSA44.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.82
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]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[(2-butoxyphenyl)methyl]-1,3-benzoxazol-2-one (CID 2145488) is 3-[(2-butoxyphenyl)methyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[(2-butoxyphenyl)methyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[(2-butoxyphenyl)methyl]-1,3-benzoxazol-2-one is CCCCOc1ccccc1Cn1c(=O)oc2ccccc21.
What is the InChIKey of 3-[(2-butoxyphenyl)methyl]-1,3-benzoxazol-2-one?
The InChIKey is YQUPCKQPKSUYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-2-3-12-21-16-10-6-4-8-14(16)13-19-15-9-5-7-11-17(15)22-18(19)20/h4-11H,2-3,12-13H2,1H3.
What are the key properties of 3-[(2-butoxyphenyl)methyl]-1,3-benzoxazol-2-one?
3-[(2-butoxyphenyl)methyl]-1,3-benzoxazol-2-one has a molecular weight of 297.35 g/mol, XLogP of 3.82, 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]-1,3-benzoxazol-2-one is sourced from PubChem (CID 2145488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).