6-pentadecyl-3-phenyl-2,4-dihydro-1,3-benzoxazine

C29H43NO — CID 167110484

IUPAC6-pentadecyl-3-phenyl-2,4-dihydro-1,3-benzoxazine
SMILESCCCCCCCCCCCCCCCc1ccc2c(c1)CN(c1ccccc1)CO2
InChIInChI=1S/C29H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-26-21-22-29-27(23-26)24-30(25-31-29)28-19-16-14-17-20-28/h14,16-17,19-23H,2-13,15,18,24-25H2,1H3
InChIKeyYPEHEHMNGLWBSM-UHFFFAOYSA-N
MW421.67 g/mol
LogP8.68
Rot. Bonds15

About 6-pentadecyl-3-phenyl-2,4-dihydro-1,3-benzoxazine

6-pentadecyl-3-phenyl-2,4-dihydro-1,3-benzoxazine (PubChem CID 167110484) has the molecular formula C29H43NO and a molecular weight of 421.67 g/mol. Its IUPAC name is 6-pentadecyl-3-phenyl-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

Compound Name6-pentadecyl-3-phenyl-2,4-dihydro-1,3-benzoxazine
PubChem CID167110484
Molecular FormulaC29H43NO
Molecular Weight421.67 g/mol
Exact Mass421.33
IUPAC Name6-pentadecyl-3-phenyl-2,4-dihydro-1,3-benzoxazine
SMILESCCCCCCCCCCCCCCCc1ccc2c(c1)CN(c1ccccc1)CO2
InChIInChI=1S/C29H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-26-21-22-29-27(23-26)24-30(25-31-29)28-19-16-14-17-20-28/h14,16-17,19-23H,2-13,15,18,24-25H2,1H3
InChIKeyYPEHEHMNGLWBSM-UHFFFAOYSA-N
XLogP8.68
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.67
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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-(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
carbanide;ethane;bis(3-phenyl-2,4-dihydro-1,3-benzoxazine);propane;yttrium
CID 159812360
6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-3-[4-[[4-[8-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine
CID 58526204
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-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl 3-phenyl-2,4-dihydro-1,3-benzoxazine-6-carboxylate
CID 165154148
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
2-(7-pentadecyl-2,4-dihydro-1,3-benzoxazin-3-yl)ethanamine
CID 132600806
3-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine;ethane
CID 142370791
17-hexyl-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
CID 12543485
14-octadecyl-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene
CID 102066946

Frequently Asked Questions

What is the IUPAC name of 6-pentadecyl-3-phenyl-2,4-dihydro-1,3-benzoxazine?
The IUPAC name of 6-pentadecyl-3-phenyl-2,4-dihydro-1,3-benzoxazine (CID 167110484) is 6-pentadecyl-3-phenyl-2,4-dihydro-1,3-benzoxazine.
What is the SMILES notation for 6-pentadecyl-3-phenyl-2,4-dihydro-1,3-benzoxazine?
The canonical SMILES for 6-pentadecyl-3-phenyl-2,4-dihydro-1,3-benzoxazine is CCCCCCCCCCCCCCCc1ccc2c(c1)CN(c1ccccc1)CO2.
What is the InChIKey of 6-pentadecyl-3-phenyl-2,4-dihydro-1,3-benzoxazine?
The InChIKey is YPEHEHMNGLWBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-26-21-22-29-27(23-26)24-30(25-31-29)28-19-16-14-17-20-28/h14,16-17,19-23H,2-13,15,18,24-25H2,1H3.
What are the key properties of 6-pentadecyl-3-phenyl-2,4-dihydro-1,3-benzoxazine?
6-pentadecyl-3-phenyl-2,4-dihydro-1,3-benzoxazine has a molecular weight of 421.67 g/mol, XLogP of 8.68, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pentadecyl-3-phenyl-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 167110484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).