2-heptadecyl-4H-3,1-benzoxazine-4-carbaldehyde

C26H41NO2 — CID 174395713

IUPAC2-heptadecyl-4H-3,1-benzoxazine-4-carbaldehyde
SMILESCCCCCCCCCCCCCCCCCC1=Nc2ccccc2C(C=O)O1
InChIInChI=1S/C26H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-26-27-24-20-18-17-19-23(24)25(22-28)29-26/h17-20,22,25H,2-16,21H2,1H3
InChIKeyFGVYBHBAGQTRNV-UHFFFAOYSA-N
MW399.62 g/mol
LogP8.25
Rot. Bonds17

About 2-heptadecyl-4H-3,1-benzoxazine-4-carbaldehyde

2-heptadecyl-4H-3,1-benzoxazine-4-carbaldehyde (PubChem CID 174395713) has the molecular formula C26H41NO2 and a molecular weight of 399.62 g/mol. Its IUPAC name is 2-heptadecyl-4H-3,1-benzoxazine-4-carbaldehyde.

Molecular Properties

Compound Name2-heptadecyl-4H-3,1-benzoxazine-4-carbaldehyde
PubChem CID174395713
Molecular FormulaC26H41NO2
Molecular Weight399.62 g/mol
Exact Mass399.31
IUPAC Name2-heptadecyl-4H-3,1-benzoxazine-4-carbaldehyde
SMILESCCCCCCCCCCCCCCCCCC1=Nc2ccccc2C(C=O)O1
InChIInChI=1S/C26H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-26-27-24-20-18-17-19-23(24)25(22-28)29-26/h17-20,22,25H,2-16,21H2,1H3
InChIKeyFGVYBHBAGQTRNV-UHFFFAOYSA-N
XLogP8.25
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.62
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-heptadecyl-4H-3,1-benzoxazine-4-carbaldehyde with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-heptadecyl-4H-3,1-benzoxazine-4-carbaldehyde?
The IUPAC name of 2-heptadecyl-4H-3,1-benzoxazine-4-carbaldehyde (CID 174395713) is 2-heptadecyl-4H-3,1-benzoxazine-4-carbaldehyde.
What is the SMILES notation for 2-heptadecyl-4H-3,1-benzoxazine-4-carbaldehyde?
The canonical SMILES for 2-heptadecyl-4H-3,1-benzoxazine-4-carbaldehyde is CCCCCCCCCCCCCCCCCC1=Nc2ccccc2C(C=O)O1.
What is the InChIKey of 2-heptadecyl-4H-3,1-benzoxazine-4-carbaldehyde?
The InChIKey is FGVYBHBAGQTRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-26-27-24-20-18-17-19-23(24)25(22-28)29-26/h17-20,22,25H,2-16,21H2,1H3.
What are the key properties of 2-heptadecyl-4H-3,1-benzoxazine-4-carbaldehyde?
2-heptadecyl-4H-3,1-benzoxazine-4-carbaldehyde has a molecular weight of 399.62 g/mol, XLogP of 8.25, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptadecyl-4H-3,1-benzoxazine-4-carbaldehyde is sourced from PubChem (CID 174395713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).