(2-phenyl-1,3-benzoxazol-6-yl) pentanoate

C18H17NO3 — CID 110494543

IUPAC(2-phenyl-1,3-benzoxazol-6-yl) pentanoate
SMILESCCCCC(=O)Oc1ccc2nc(-c3ccccc3)oc2c1
InChIInChI=1S/C18H17NO3/c1-2-3-9-17(20)21-14-10-11-15-16(12-14)22-18(19-15)13-7-5-4-6-8-13/h4-8,10-12H,2-3,9H2,1H3
InChIKeyWAYBLSXAAFFKAA-UHFFFAOYSA-N
MW295.34 g/mol
LogP4.59
Rot. Bonds5

About (2-phenyl-1,3-benzoxazol-6-yl) pentanoate

(2-phenyl-1,3-benzoxazol-6-yl) pentanoate (PubChem CID 110494543) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is (2-phenyl-1,3-benzoxazol-6-yl) pentanoate.

Molecular Properties

Compound Name(2-phenyl-1,3-benzoxazol-6-yl) pentanoate
PubChem CID110494543
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name(2-phenyl-1,3-benzoxazol-6-yl) pentanoate
SMILESCCCCC(=O)Oc1ccc2nc(-c3ccccc3)oc2c1
InChIInChI=1S/C18H17NO3/c1-2-3-9-17(20)21-14-10-11-15-16(12-14)22-18(19-15)13-7-5-4-6-8-13/h4-8,10-12H,2-3,9H2,1H3
InChIKeyWAYBLSXAAFFKAA-UHFFFAOYSA-N
XLogP4.59
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-phenyl-1,3-benzoxazol-6-yl) 3-(4-methylphenyl)propanoate
CID 110494619
(2-phenyl-1,3-benzoxazol-6-yl) acetate
CID 15662262
[2-[4-(6-decanoyloxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-oxo-3,1-benzoxazin-6-yl] decanoate
CID 139648449
(2-phenyl-1,3-benzoxazol-6-yl) 2-(4-fluorophenyl)acetate
CID 110494576
[2-[4-(7-hexanoyloxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-oxo-3,1-benzoxazin-7-yl] hexanoate
CID 139648468
3-[(2-phenyl-1,3-benzoxazol-6-yl)oxy]propan-1-ol
CID 117098273
(2-phenyl-1,3-benzoxazol-6-yl) 2,5-difluorobenzoate
CID 110494685
4-(6-butoxy-1,3-benzoxazol-2-yl)aniline
CID 129018379
3-pentanoyloxybenzoic acid
CID 54854776
(6-oxo-2-phenylpyrano[3,2-f][1,3]benzoxazol-8-yl)methyl butanoate
CID 132569964
naphthalen-2-yl hexadecanoate;phenyl hexadecanoate
CID 157132352
(2-oxochromen-7-yl) heptanoate
CID 87647336

Frequently Asked Questions

What is the IUPAC name of (2-phenyl-1,3-benzoxazol-6-yl) pentanoate?
The IUPAC name of (2-phenyl-1,3-benzoxazol-6-yl) pentanoate (CID 110494543) is (2-phenyl-1,3-benzoxazol-6-yl) pentanoate.
What is the SMILES notation for (2-phenyl-1,3-benzoxazol-6-yl) pentanoate?
The canonical SMILES for (2-phenyl-1,3-benzoxazol-6-yl) pentanoate is CCCCC(=O)Oc1ccc2nc(-c3ccccc3)oc2c1.
What is the InChIKey of (2-phenyl-1,3-benzoxazol-6-yl) pentanoate?
The InChIKey is WAYBLSXAAFFKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c1-2-3-9-17(20)21-14-10-11-15-16(12-14)22-18(19-15)13-7-5-4-6-8-13/h4-8,10-12H,2-3,9H2,1H3.
What are the key properties of (2-phenyl-1,3-benzoxazol-6-yl) pentanoate?
(2-phenyl-1,3-benzoxazol-6-yl) pentanoate has a molecular weight of 295.34 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-1,3-benzoxazol-6-yl) pentanoate is sourced from PubChem (CID 110494543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).