(4-oxo-3,1-benzoxazin-7-yl) hexadecanoate

C24H35NO4 — CID 139648412

IUPAC(4-oxo-3,1-benzoxazin-7-yl) hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)Oc1ccc2c(=O)ocnc2c1
InChIInChI=1S/C24H35NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(26)29-20-16-17-21-22(18-20)25-19-28-24(21)27/h16-19H,2-15H2,1H3
InChIKeySIAICAZEXWKUCA-UHFFFAOYSA-N
MW401.55 g/mol
LogP6.57
Rot. Bonds15

About (4-oxo-3,1-benzoxazin-7-yl) hexadecanoate

(4-oxo-3,1-benzoxazin-7-yl) hexadecanoate (PubChem CID 139648412) has the molecular formula C24H35NO4 and a molecular weight of 401.55 g/mol. Its IUPAC name is (4-oxo-3,1-benzoxazin-7-yl) hexadecanoate.

Molecular Properties

Compound Name(4-oxo-3,1-benzoxazin-7-yl) hexadecanoate
PubChem CID139648412
Molecular FormulaC24H35NO4
Molecular Weight401.55 g/mol
Exact Mass401.26
IUPAC Name(4-oxo-3,1-benzoxazin-7-yl) hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)Oc1ccc2c(=O)ocnc2c1
InChIInChI=1S/C24H35NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(26)29-20-16-17-21-22(18-20)25-19-28-24(21)27/h16-19H,2-15H2,1H3
InChIKeySIAICAZEXWKUCA-UHFFFAOYSA-N
XLogP6.57
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 56.57
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'}

Analyze (4-oxo-3,1-benzoxazin-7-yl) hexadecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-oxo-3,1-benzoxazin-6-yl) pentadecanoate
CID 139648422
[2-[4-(7-hexanoyloxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-oxo-3,1-benzoxazin-7-yl] hexanoate
CID 139648468
[2-[4-(6-decanoyloxy-4-oxo-3,1-benzoxazin-2-yl)phenyl]-4-oxo-3,1-benzoxazin-6-yl] decanoate
CID 139648449
[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-oxo-3,4-dihydro-1H-quinolin-6-yl) hexanoate
CID 47140803
[3-(4-decoxyphenyl)-4-oxochromen-7-yl] decanoate
CID 100957035
bis(2H-benzotriazol-5-yl) decanedioate
CID 134605759
(2-oxochromen-7-yl) heptanoate
CID 87647336
(3-pentanoyloxyphenyl) hexanoate
CID 91704636

Frequently Asked Questions

What is the IUPAC name of (4-oxo-3,1-benzoxazin-7-yl) hexadecanoate?
The IUPAC name of (4-oxo-3,1-benzoxazin-7-yl) hexadecanoate (CID 139648412) is (4-oxo-3,1-benzoxazin-7-yl) hexadecanoate.
What is the SMILES notation for (4-oxo-3,1-benzoxazin-7-yl) hexadecanoate?
The canonical SMILES for (4-oxo-3,1-benzoxazin-7-yl) hexadecanoate is CCCCCCCCCCCCCCCC(=O)Oc1ccc2c(=O)ocnc2c1.
What is the InChIKey of (4-oxo-3,1-benzoxazin-7-yl) hexadecanoate?
The InChIKey is SIAICAZEXWKUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(26)29-20-16-17-21-22(18-20)25-19-28-24(21)27/h16-19H,2-15H2,1H3.
What are the key properties of (4-oxo-3,1-benzoxazin-7-yl) hexadecanoate?
(4-oxo-3,1-benzoxazin-7-yl) hexadecanoate has a molecular weight of 401.55 g/mol, XLogP of 6.57, 15 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-7-yl) hexadecanoate is sourced from PubChem (CID 139648412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).