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

C39H40F6N2O2 — CID 58372156

IUPAC3-(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
SMILESCC(C)Cc1ccc(N2COc3ccc(C(c4ccc5c(c4)CN(c4ccc(C(C)(C)C)cc4)CO5)(C(F)(F)F)C(F)(F)F)cc3C2)cc1
InChIInChI=1S/C39H40F6N2O2/c1-25(2)18-26-6-12-32(13-7-26)46-21-27-19-30(10-16-34(27)48-23-46)37(38(40,41)42,39(43,44)45)31-11-17-35-28(20-31)22-47(24-49-35)33-14-8-29(9-15-33)36(3,4)5/h6-17,19-20,25H,18,21-24H2,1-5H3
InChIKeyIXIAVDNIEOJWNZ-UHFFFAOYSA-N
MW682.75 g/mol
LogP10.31
Rot. Bonds6

About 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

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 (PubChem CID 58372156) has the molecular formula C39H40F6N2O2 and a molecular weight of 682.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID58372156
Molecular FormulaC39H40F6N2O2
Molecular Weight682.75 g/mol
Exact Mass682.30
IUPAC Name3-(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
SMILESCC(C)Cc1ccc(N2COc3ccc(C(c4ccc5c(c4)CN(c4ccc(C(C)(C)C)cc4)CO5)(C(F)(F)F)C(F)(F)F)cc3C2)cc1
InChIInChI=1S/C39H40F6N2O2/c1-25(2)18-26-6-12-32(13-7-26)46-21-27-19-30(10-16-34(27)48-23-46)37(38(40,41)42,39(43,44)45)31-11-17-35-28(20-31)22-47(24-49-35)33-14-8-29(9-15-33)36(3,4)5/h6-17,19-20,25H,18,21-24H2,1-5H3
InChIKeyIXIAVDNIEOJWNZ-UHFFFAOYSA-N
XLogP10.31
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.75
LogP ≤ 510.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)Cc1ccc(N2COc3ccc(C(c4ccc5c(c4)CN(c4ccc(C(C)(C)C)cc4)CO5)(C(F)(F)F)C(F)(F)F)cc3C2)cc1.
What is the InChIKey of 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?
The InChIKey is IXIAVDNIEOJWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40F6N2O2/c1-25(2)18-26-6-12-32(13-7-26)46-21-27-19-30(10-16-34(27)48-23-46)37(38(40,41)42,39(43,44)45)31-11-17-35-28(20-31)22-47(24-49-35)33-14-8-29(9-15-33)36(3,4)5/h6-17,19-20,25H,18,21-24H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 682.75 g/mol, XLogP of 10.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58372156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).