6-tert-butyl-3-[4-[(E)-2-[4-(2,2-dimethylpropyl)phenyl]ethenyl]phenyl]-2,4-dihydro-1,3-benzoxazine

C31H37NO — CID 170371542

IUPAC6-tert-butyl-3-[4-[(E)-2-[4-(2,2-dimethylpropyl)phenyl]ethenyl]phenyl]-2,4-dihydro-1,3-benzoxazine
SMILESCC(C)(C)Cc1ccc(/C=C/c2ccc(N3COc4ccc(C(C)(C)C)cc4C3)cc2)cc1
InChIInChI=1S/C31H37NO/c1-30(2,3)20-25-11-9-23(10-12-25)7-8-24-13-16-28(17-14-24)32-21-26-19-27(31(4,5)6)15-18-29(26)33-22-32/h7-19H,20-22H2,1-6H3/b8-7+
InChIKeyVOVIOODNSFCYDO-BQYQJAHWSA-N
MW439.64 g/mol
LogP8.10
Rot. Bonds4

About 6-tert-butyl-3-[4-[(E)-2-[4-(2,2-dimethylpropyl)phenyl]ethenyl]phenyl]-2,4-dihydro-1,3-benzoxazine

6-tert-butyl-3-[4-[(E)-2-[4-(2,2-dimethylpropyl)phenyl]ethenyl]phenyl]-2,4-dihydro-1,3-benzoxazine (PubChem CID 170371542) has the molecular formula C31H37NO and a molecular weight of 439.64 g/mol. Its IUPAC name is 6-tert-butyl-3-[4-[(E)-2-[4-(2,2-dimethylpropyl)phenyl]ethenyl]phenyl]-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

Compound Name6-tert-butyl-3-[4-[(E)-2-[4-(2,2-dimethylpropyl)phenyl]ethenyl]phenyl]-2,4-dihydro-1,3-benzoxazine
PubChem CID170371542
Molecular FormulaC31H37NO
Molecular Weight439.64 g/mol
Exact Mass439.29
IUPAC Name6-tert-butyl-3-[4-[(E)-2-[4-(2,2-dimethylpropyl)phenyl]ethenyl]phenyl]-2,4-dihydro-1,3-benzoxazine
SMILESCC(C)(C)Cc1ccc(/C=C/c2ccc(N3COc4ccc(C(C)(C)C)cc4C3)cc2)cc1
InChIInChI=1S/C31H37NO/c1-30(2,3)20-25-11-9-23(10-12-25)7-8-24-13-16-28(17-14-24)32-21-26-19-27(31(4,5)6)15-18-29(26)33-22-32/h7-19H,20-22H2,1-6H3/b8-7+
InChIKeyVOVIOODNSFCYDO-BQYQJAHWSA-N
XLogP8.10
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.64
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

3-(4-tert-butylphenyl)-6-[1,1,1,3,3,3-hexafluoro-2-[3-[4-(2-methylpropyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine
CID 58372156
3-(3,5-dimethylphenyl)-6-[2-[3-(3,5-dimethylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine
CID 102013043
3-tert-butyl-6-(2,2-dimethylpropyl)-2,4-dihydro-1,3-benzoxazine
CID 170258397
methane;tris(3-phenyl-2,4-dihydro-1,3-benzoxazine);3-phenyl-6-[2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine;propane
CID 158853295
3-[4-[[4-[1-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2-methylpropan-2-yl]phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine
CID 163696105
2-[6-[2-[3-[4-[[4-[6-[2-[3-(2-hydroxyethyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]ethanol
CID 135193569
2-[4-[6-[[3-[4-(2-hydroxyprop-2-enyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]methyl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]acetic acid;2-[4-[6-[2-[3-[4-(2-hydroxyprop-2-enyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]acetic acid;3-phenyl-6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine
CID 167698766
3-phenyl-6-propyl-2,4-dihydro-1,3-benzoxazine
CID 144612402
6-[(3-methylphenyl)methyl]-3-phenyl-2,4-dihydro-1,3-benzoxazine
CID 143809181
6-ethenyl-3-phenyl-2,4-dihydro-1,3-benzoxazine
CID 132523463
6-(2,4-dihydro-1,3-benzoxazin-3-yl)-3-[3-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)-2,4-dihydro-1,3-benzoxazin-6-yl]-2,4-dihydro-1,3-benzoxazine
CID 132528503
2-[4-[6-[[3-[4-(carboxymethyl)phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]methyl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]acetic acid
CID 170039394

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-[4-[(E)-2-[4-(2,2-dimethylpropyl)phenyl]ethenyl]phenyl]-2,4-dihydro-1,3-benzoxazine?
The IUPAC name of 6-tert-butyl-3-[4-[(E)-2-[4-(2,2-dimethylpropyl)phenyl]ethenyl]phenyl]-2,4-dihydro-1,3-benzoxazine (CID 170371542) is 6-tert-butyl-3-[4-[(E)-2-[4-(2,2-dimethylpropyl)phenyl]ethenyl]phenyl]-2,4-dihydro-1,3-benzoxazine.
What is the SMILES notation for 6-tert-butyl-3-[4-[(E)-2-[4-(2,2-dimethylpropyl)phenyl]ethenyl]phenyl]-2,4-dihydro-1,3-benzoxazine?
The canonical SMILES for 6-tert-butyl-3-[4-[(E)-2-[4-(2,2-dimethylpropyl)phenyl]ethenyl]phenyl]-2,4-dihydro-1,3-benzoxazine is CC(C)(C)Cc1ccc(/C=C/c2ccc(N3COc4ccc(C(C)(C)C)cc4C3)cc2)cc1.
What is the InChIKey of 6-tert-butyl-3-[4-[(E)-2-[4-(2,2-dimethylpropyl)phenyl]ethenyl]phenyl]-2,4-dihydro-1,3-benzoxazine?
The InChIKey is VOVIOODNSFCYDO-BQYQJAHWSA-N. The full InChI is InChI=1S/C31H37NO/c1-30(2,3)20-25-11-9-23(10-12-25)7-8-24-13-16-28(17-14-24)32-21-26-19-27(31(4,5)6)15-18-29(26)33-22-32/h7-19H,20-22H2,1-6H3/b8-7+.
What are the key properties of 6-tert-butyl-3-[4-[(E)-2-[4-(2,2-dimethylpropyl)phenyl]ethenyl]phenyl]-2,4-dihydro-1,3-benzoxazine?
6-tert-butyl-3-[4-[(E)-2-[4-(2,2-dimethylpropyl)phenyl]ethenyl]phenyl]-2,4-dihydro-1,3-benzoxazine has a molecular weight of 439.64 g/mol, XLogP of 8.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-[4-[(E)-2-[4-(2,2-dimethylpropyl)phenyl]ethenyl]phenyl]-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 170371542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).