4-[(3,5-ditert-butylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-carbaldehyde

C24H31NO2 — CID 86593481

IUPAC4-[(3,5-ditert-butylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-carbaldehyde
SMILESCC(C)(C)c1cc(CN2CCOc3ccc(C=O)cc32)cc(C(C)(C)C)c1
InChIInChI=1S/C24H31NO2/c1-23(2,3)19-11-18(12-20(14-19)24(4,5)6)15-25-9-10-27-22-8-7-17(16-26)13-21(22)25/h7-8,11-14,16H,9-10,15H2,1-6H3
InChIKeyPRSVYZIGTDXCIY-UHFFFAOYSA-N
MW365.52 g/mol
LogP5.49
Rot. Bonds3

About 4-[(3,5-ditert-butylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-carbaldehyde

4-[(3,5-ditert-butylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-carbaldehyde (PubChem CID 86593481) has the molecular formula C24H31NO2 and a molecular weight of 365.52 g/mol. Its IUPAC name is 4-[(3,5-ditert-butylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-carbaldehyde.

Molecular Properties

Compound Name4-[(3,5-ditert-butylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-carbaldehyde
PubChem CID86593481
Molecular FormulaC24H31NO2
Molecular Weight365.52 g/mol
Exact Mass365.24
IUPAC Name4-[(3,5-ditert-butylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-carbaldehyde
SMILESCC(C)(C)c1cc(CN2CCOc3ccc(C=O)cc32)cc(C(C)(C)C)c1
InChIInChI=1S/C24H31NO2/c1-23(2,3)19-11-18(12-20(14-19)24(4,5)6)15-25-9-10-27-22-8-7-17(16-26)13-21(22)25/h7-8,11-14,16H,9-10,15H2,1-6H3
InChIKeyPRSVYZIGTDXCIY-UHFFFAOYSA-N
XLogP5.49
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.52
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-ditert-butylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-carbaldehyde?
The IUPAC name of 4-[(3,5-ditert-butylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-carbaldehyde (CID 86593481) is 4-[(3,5-ditert-butylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-carbaldehyde.
What is the SMILES notation for 4-[(3,5-ditert-butylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-carbaldehyde?
The canonical SMILES for 4-[(3,5-ditert-butylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-carbaldehyde is CC(C)(C)c1cc(CN2CCOc3ccc(C=O)cc32)cc(C(C)(C)C)c1.
What is the InChIKey of 4-[(3,5-ditert-butylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-carbaldehyde?
The InChIKey is PRSVYZIGTDXCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO2/c1-23(2,3)19-11-18(12-20(14-19)24(4,5)6)15-25-9-10-27-22-8-7-17(16-26)13-21(22)25/h7-8,11-14,16H,9-10,15H2,1-6H3.
What are the key properties of 4-[(3,5-ditert-butylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-carbaldehyde?
4-[(3,5-ditert-butylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-carbaldehyde has a molecular weight of 365.52 g/mol, XLogP of 5.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-ditert-butylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-carbaldehyde is sourced from PubChem (CID 86593481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).