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

C30H49NO2 — CID 174415978

IUPAC2-henicosyl-4H-3,1-benzoxazine-4-carbaldehyde
SMILESCCCCCCCCCCCCCCCCCCCCCC1=Nc2ccccc2C(C=O)O1
InChIInChI=1S/C30H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-30-31-28-24-22-21-23-27(28)29(26-32)33-30/h21-24,26,29H,2-20,25H2,1H3
InChIKeyNDGCEAGAOQFMQE-UHFFFAOYSA-N
MW455.73 g/mol
LogP9.81
Rot. Bonds21

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

2-henicosyl-4H-3,1-benzoxazine-4-carbaldehyde (PubChem CID 174415978) has the molecular formula C30H49NO2 and a molecular weight of 455.73 g/mol. Its IUPAC name is 2-henicosyl-4H-3,1-benzoxazine-4-carbaldehyde.

Molecular Properties

Compound Name2-henicosyl-4H-3,1-benzoxazine-4-carbaldehyde
PubChem CID174415978
Molecular FormulaC30H49NO2
Molecular Weight455.73 g/mol
Exact Mass455.38
IUPAC Name2-henicosyl-4H-3,1-benzoxazine-4-carbaldehyde
SMILESCCCCCCCCCCCCCCCCCCCCCC1=Nc2ccccc2C(C=O)O1
InChIInChI=1S/C30H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-30-31-28-24-22-21-23-27(28)29(26-32)33-30/h21-24,26,29H,2-20,25H2,1H3
InChIKeyNDGCEAGAOQFMQE-UHFFFAOYSA-N
XLogP9.81
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.73
LogP ≤ 59.81
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-henicosyl-4H-3,1-benzoxazine-4-carbaldehyde?
The IUPAC name of 2-henicosyl-4H-3,1-benzoxazine-4-carbaldehyde (CID 174415978) is 2-henicosyl-4H-3,1-benzoxazine-4-carbaldehyde.
What is the SMILES notation for 2-henicosyl-4H-3,1-benzoxazine-4-carbaldehyde?
The canonical SMILES for 2-henicosyl-4H-3,1-benzoxazine-4-carbaldehyde is CCCCCCCCCCCCCCCCCCCCCC1=Nc2ccccc2C(C=O)O1.
What is the InChIKey of 2-henicosyl-4H-3,1-benzoxazine-4-carbaldehyde?
The InChIKey is NDGCEAGAOQFMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-30-31-28-24-22-21-23-27(28)29(26-32)33-30/h21-24,26,29H,2-20,25H2,1H3.
What are the key properties of 2-henicosyl-4H-3,1-benzoxazine-4-carbaldehyde?
2-henicosyl-4H-3,1-benzoxazine-4-carbaldehyde has a molecular weight of 455.73 g/mol, XLogP of 9.81, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-henicosyl-4H-3,1-benzoxazine-4-carbaldehyde is sourced from PubChem (CID 174415978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).