4-methylidene-6-propan-2-yl-2-tetradecoxy-3,1-benzoxazine

C26H41NO2 — CID 142178320

IUPAC4-methylidene-6-propan-2-yl-2-tetradecoxy-3,1-benzoxazine
SMILESC=C1OC(OCCCCCCCCCCCCCC)=Nc2ccc(C(C)C)cc21
InChIInChI=1S/C26H41NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-19-28-26-27-25-18-17-23(21(2)3)20-24(25)22(4)29-26/h17-18,20-21H,4-16,19H2,1-3H3
InChIKeyWLXNCBOQYSGKPV-UHFFFAOYSA-N
MW399.62 g/mol
LogP8.52
Rot. Bonds14

About 4-methylidene-6-propan-2-yl-2-tetradecoxy-3,1-benzoxazine

4-methylidene-6-propan-2-yl-2-tetradecoxy-3,1-benzoxazine (PubChem CID 142178320) has the molecular formula C26H41NO2 and a molecular weight of 399.62 g/mol. Its IUPAC name is 4-methylidene-6-propan-2-yl-2-tetradecoxy-3,1-benzoxazine.

Molecular Properties

Compound Name4-methylidene-6-propan-2-yl-2-tetradecoxy-3,1-benzoxazine
PubChem CID142178320
Molecular FormulaC26H41NO2
Molecular Weight399.62 g/mol
Exact Mass399.31
IUPAC Name4-methylidene-6-propan-2-yl-2-tetradecoxy-3,1-benzoxazine
SMILESC=C1OC(OCCCCCCCCCCCCCC)=Nc2ccc(C(C)C)cc21
InChIInChI=1S/C26H41NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-19-28-26-27-25-18-17-23(21(2)3)20-24(25)22(4)29-26/h17-18,20-21H,4-16,19H2,1-3H3
InChIKeyWLXNCBOQYSGKPV-UHFFFAOYSA-N
XLogP8.52
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.62
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-methylidene-6-propan-2-yl-2-tetradecoxy-3,1-benzoxazine?
The IUPAC name of 4-methylidene-6-propan-2-yl-2-tetradecoxy-3,1-benzoxazine (CID 142178320) is 4-methylidene-6-propan-2-yl-2-tetradecoxy-3,1-benzoxazine.
What is the SMILES notation for 4-methylidene-6-propan-2-yl-2-tetradecoxy-3,1-benzoxazine?
The canonical SMILES for 4-methylidene-6-propan-2-yl-2-tetradecoxy-3,1-benzoxazine is C=C1OC(OCCCCCCCCCCCCCC)=Nc2ccc(C(C)C)cc21.
What is the InChIKey of 4-methylidene-6-propan-2-yl-2-tetradecoxy-3,1-benzoxazine?
The InChIKey is WLXNCBOQYSGKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-19-28-26-27-25-18-17-23(21(2)3)20-24(25)22(4)29-26/h17-18,20-21H,4-16,19H2,1-3H3.
What are the key properties of 4-methylidene-6-propan-2-yl-2-tetradecoxy-3,1-benzoxazine?
4-methylidene-6-propan-2-yl-2-tetradecoxy-3,1-benzoxazine has a molecular weight of 399.62 g/mol, XLogP of 8.52, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylidene-6-propan-2-yl-2-tetradecoxy-3,1-benzoxazine is sourced from PubChem (CID 142178320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).