3-(4-butylphenyl)-6-[2-[3-(4-butylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,4-dihydro-1,3-benzoxazine

C39H40F6N2O2 — CID 88591269

IUPAC3-(4-butylphenyl)-6-[2-[3-(4-butylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,4-dihydro-1,3-benzoxazine
SMILESCCCCc1ccc(N2COc3ccc(C(c4ccc5c(c4)CN(c4ccc(CCCC)cc4)CO5)(C(F)(F)F)C(F)(F)F)cc3C2)cc1
InChIInChI=1S/C39H40F6N2O2/c1-3-5-7-27-9-15-33(16-10-27)46-23-29-21-31(13-19-35(29)48-25-46)37(38(40,41)42,39(43,44)45)32-14-20-36-30(22-32)24-47(26-49-36)34-17-11-28(12-18-34)8-6-4-2/h9-22H,3-8,23-26H2,1-2H3
InChIKeyVQGLLFKMMXOWOI-UHFFFAOYSA-N
MW682.75 g/mol
LogP10.50
Rot. Bonds10

About 3-(4-butylphenyl)-6-[2-[3-(4-butylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,4-dihydro-1,3-benzoxazine

3-(4-butylphenyl)-6-[2-[3-(4-butylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,4-dihydro-1,3-benzoxazine (PubChem CID 88591269) has the molecular formula C39H40F6N2O2 and a molecular weight of 682.75 g/mol. Its IUPAC name is 3-(4-butylphenyl)-6-[2-[3-(4-butylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

Compound Name3-(4-butylphenyl)-6-[2-[3-(4-butylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,4-dihydro-1,3-benzoxazine
PubChem CID88591269
Molecular FormulaC39H40F6N2O2
Molecular Weight682.75 g/mol
Exact Mass682.30
IUPAC Name3-(4-butylphenyl)-6-[2-[3-(4-butylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,4-dihydro-1,3-benzoxazine
SMILESCCCCc1ccc(N2COc3ccc(C(c4ccc5c(c4)CN(c4ccc(CCCC)cc4)CO5)(C(F)(F)F)C(F)(F)F)cc3C2)cc1
InChIInChI=1S/C39H40F6N2O2/c1-3-5-7-27-9-15-33(16-10-27)46-23-29-21-31(13-19-35(29)48-25-46)37(38(40,41)42,39(43,44)45)32-14-20-36-30(22-32)24-47(26-49-36)34-17-11-28(12-18-34)8-6-4-2/h9-22H,3-8,23-26H2,1-2H3
InChIKeyVQGLLFKMMXOWOI-UHFFFAOYSA-N
XLogP10.50
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.75
LogP ≤ 510.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-butylphenyl)-6-[2-[3-(4-butylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,4-dihydro-1,3-benzoxazine?
The IUPAC name of 3-(4-butylphenyl)-6-[2-[3-(4-butylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,4-dihydro-1,3-benzoxazine (CID 88591269) is 3-(4-butylphenyl)-6-[2-[3-(4-butylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,4-dihydro-1,3-benzoxazine.
What is the SMILES notation for 3-(4-butylphenyl)-6-[2-[3-(4-butylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,4-dihydro-1,3-benzoxazine?
The canonical SMILES for 3-(4-butylphenyl)-6-[2-[3-(4-butylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,4-dihydro-1,3-benzoxazine is CCCCc1ccc(N2COc3ccc(C(c4ccc5c(c4)CN(c4ccc(CCCC)cc4)CO5)(C(F)(F)F)C(F)(F)F)cc3C2)cc1.
What is the InChIKey of 3-(4-butylphenyl)-6-[2-[3-(4-butylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,4-dihydro-1,3-benzoxazine?
The InChIKey is VQGLLFKMMXOWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40F6N2O2/c1-3-5-7-27-9-15-33(16-10-27)46-23-29-21-31(13-19-35(29)48-25-46)37(38(40,41)42,39(43,44)45)32-14-20-36-30(22-32)24-47(26-49-36)34-17-11-28(12-18-34)8-6-4-2/h9-22H,3-8,23-26H2,1-2H3.
What are the key properties of 3-(4-butylphenyl)-6-[2-[3-(4-butylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,4-dihydro-1,3-benzoxazine?
3-(4-butylphenyl)-6-[2-[3-(4-butylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,4-dihydro-1,3-benzoxazine has a molecular weight of 682.75 g/mol, XLogP of 10.50, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butylphenyl)-6-[2-[3-(4-butylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 88591269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).