2-hexadecoxy-3,1-benzoxazin-4-one

C24H37NO3 — CID 21360827

IUPAC2-hexadecoxy-3,1-benzoxazin-4-one
SMILESCCCCCCCCCCCCCCCCOc1nc2ccccc2c(=O)o1
InChIInChI=1S/C24H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-27-24-25-22-19-16-15-18-21(22)23(26)28-24/h15-16,18-19H,2-14,17,20H2,1H3
InChIKeyOMRFASBQLKSKAQ-UHFFFAOYSA-N
MW387.56 g/mol
LogP7.05
Rot. Bonds16

About 2-hexadecoxy-3,1-benzoxazin-4-one

2-hexadecoxy-3,1-benzoxazin-4-one (PubChem CID 21360827) has the molecular formula C24H37NO3 and a molecular weight of 387.56 g/mol. Its IUPAC name is 2-hexadecoxy-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-hexadecoxy-3,1-benzoxazin-4-one
PubChem CID21360827
Molecular FormulaC24H37NO3
Molecular Weight387.56 g/mol
Exact Mass387.28
IUPAC Name2-hexadecoxy-3,1-benzoxazin-4-one
SMILESCCCCCCCCCCCCCCCCOc1nc2ccccc2c(=O)o1
InChIInChI=1S/C24H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-27-24-25-22-19-16-15-18-21(22)23(26)28-24/h15-16,18-19H,2-14,17,20H2,1H3
InChIKeyOMRFASBQLKSKAQ-UHFFFAOYSA-N
XLogP7.05
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.56
LogP ≤ 57.05
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 2-hexadecoxy-3,1-benzoxazin-4-one?
The IUPAC name of 2-hexadecoxy-3,1-benzoxazin-4-one (CID 21360827) is 2-hexadecoxy-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-hexadecoxy-3,1-benzoxazin-4-one?
The canonical SMILES for 2-hexadecoxy-3,1-benzoxazin-4-one is CCCCCCCCCCCCCCCCOc1nc2ccccc2c(=O)o1.
What is the InChIKey of 2-hexadecoxy-3,1-benzoxazin-4-one?
The InChIKey is OMRFASBQLKSKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-27-24-25-22-19-16-15-18-21(22)23(26)28-24/h15-16,18-19H,2-14,17,20H2,1H3.
What are the key properties of 2-hexadecoxy-3,1-benzoxazin-4-one?
2-hexadecoxy-3,1-benzoxazin-4-one has a molecular weight of 387.56 g/mol, XLogP of 7.05, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexadecoxy-3,1-benzoxazin-4-one is sourced from PubChem (CID 21360827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).