(4-oxo-3,1-benzoxazin-6-yl) pentadecanoate

C23H33NO4 — CID 139648422

IUPAC(4-oxo-3,1-benzoxazin-6-yl) pentadecanoate
SMILESCCCCCCCCCCCCCCC(=O)Oc1ccc2ncoc(=O)c2c1
InChIInChI=1S/C23H33NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-22(25)28-19-15-16-21-20(17-19)23(26)27-18-24-21/h15-18H,2-14H2,1H3
InChIKeyWSKGWKWHQDTWEW-UHFFFAOYSA-N
MW387.52 g/mol
LogP6.18
Rot. Bonds14

About (4-oxo-3,1-benzoxazin-6-yl) pentadecanoate

(4-oxo-3,1-benzoxazin-6-yl) pentadecanoate (PubChem CID 139648422) has the molecular formula C23H33NO4 and a molecular weight of 387.52 g/mol. Its IUPAC name is (4-oxo-3,1-benzoxazin-6-yl) pentadecanoate.

Molecular Properties

Compound Name(4-oxo-3,1-benzoxazin-6-yl) pentadecanoate
PubChem CID139648422
Molecular FormulaC23H33NO4
Molecular Weight387.52 g/mol
Exact Mass387.24
IUPAC Name(4-oxo-3,1-benzoxazin-6-yl) pentadecanoate
SMILESCCCCCCCCCCCCCCC(=O)Oc1ccc2ncoc(=O)c2c1
InChIInChI=1S/C23H33NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-22(25)28-19-15-16-21-20(17-19)23(26)27-18-24-21/h15-18H,2-14H2,1H3
InChIKeyWSKGWKWHQDTWEW-UHFFFAOYSA-N
XLogP6.18
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.52
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-oxo-3,1-benzoxazin-7-yl) hexadecanoate
CID 139648412
[2-[4-(6-decanoyloxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-oxo-3,1-benzoxazin-6-yl] decanoate
CID 139648449
[2-[4-(7-hexanoyloxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-oxo-3,1-benzoxazin-7-yl] hexanoate
CID 139648468
[3,5-di(octanoyloxy)phenyl] octanoate
CID 89239822
(3,4-dimethylphenyl) octanoate
CID 91711444
[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923
[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
CID 100963922
(2-oxochromen-7-yl) heptanoate
CID 87647336
(3-pentanoyloxyphenyl) hexanoate
CID 91704636
1,3-benzothiazol-6-yl (Z)-octadec-9-enoate
CID 174507502
[3-(4-decoxyphenyl)-4-oxochromen-7-yl] decanoate
CID 100957035
(4-aminophenyl) hexadecanoate
CID 12781238

Frequently Asked Questions

What is the IUPAC name of (4-oxo-3,1-benzoxazin-6-yl) pentadecanoate?
The IUPAC name of (4-oxo-3,1-benzoxazin-6-yl) pentadecanoate (CID 139648422) is (4-oxo-3,1-benzoxazin-6-yl) pentadecanoate.
What is the SMILES notation for (4-oxo-3,1-benzoxazin-6-yl) pentadecanoate?
The canonical SMILES for (4-oxo-3,1-benzoxazin-6-yl) pentadecanoate is CCCCCCCCCCCCCCC(=O)Oc1ccc2ncoc(=O)c2c1.
What is the InChIKey of (4-oxo-3,1-benzoxazin-6-yl) pentadecanoate?
The InChIKey is WSKGWKWHQDTWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-22(25)28-19-15-16-21-20(17-19)23(26)27-18-24-21/h15-18H,2-14H2,1H3.
What are the key properties of (4-oxo-3,1-benzoxazin-6-yl) pentadecanoate?
(4-oxo-3,1-benzoxazin-6-yl) pentadecanoate has a molecular weight of 387.52 g/mol, XLogP of 6.18, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-3,1-benzoxazin-6-yl) pentadecanoate is sourced from PubChem (CID 139648422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).