3-[4-[4-[2-[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazine

C43H32F6N2O4 — CID 102474108

IUPAC3-[4-[4-[2-[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazine
SMILESFC(F)(F)C(c1ccc(Oc2ccc(N3COc4ccccc4C3)cc2)cc1)(c1ccc(Oc2ccc(N3COc4ccccc4C3)cc2)cc1)C(F)(F)F
InChIInChI=1S/C43H32F6N2O4/c44-42(45,46)41(43(47,48)49,31-9-17-35(18-10-31)54-37-21-13-33(14-22-37)50-25-29-5-1-3-7-39(29)52-27-50)32-11-19-36(20-12-32)55-38-23-15-34(16-24-38)51-26-30-6-2-4-8-40(30)53-28-51/h1-24H,25-28H2
InChIKeyAQBCASHUWMEABT-UHFFFAOYSA-N
MW754.73 g/mol
LogP11.39
Rot. Bonds8

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

3-[4-[4-[2-[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazine (PubChem CID 102474108) has the molecular formula C43H32F6N2O4 and a molecular weight of 754.73 g/mol. Its IUPAC name is 3-[4-[4-[2-[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

Compound Name3-[4-[4-[2-[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazine
PubChem CID102474108
Molecular FormulaC43H32F6N2O4
Molecular Weight754.73 g/mol
Exact Mass754.23
IUPAC Name3-[4-[4-[2-[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazine
SMILESFC(F)(F)C(c1ccc(Oc2ccc(N3COc4ccccc4C3)cc2)cc1)(c1ccc(Oc2ccc(N3COc4ccccc4C3)cc2)cc1)C(F)(F)F
InChIInChI=1S/C43H32F6N2O4/c44-42(45,46)41(43(47,48)49,31-9-17-35(18-10-31)54-37-21-13-33(14-22-37)50-25-29-5-1-3-7-39(29)52-27-50)32-11-19-36(20-12-32)55-38-23-15-34(16-24-38)51-26-30-6-2-4-8-40(30)53-28-51/h1-24H,25-28H2
InChIKeyAQBCASHUWMEABT-UHFFFAOYSA-N
XLogP11.39
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.73
LogP ≤ 511.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[4-[4-[2-[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[2-[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazine?
The IUPAC name of 3-[4-[4-[2-[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazine (CID 102474108) is 3-[4-[4-[2-[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazine.
What is the SMILES notation for 3-[4-[4-[2-[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazine?
The canonical SMILES for 3-[4-[4-[2-[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazine is FC(F)(F)C(c1ccc(Oc2ccc(N3COc4ccccc4C3)cc2)cc1)(c1ccc(Oc2ccc(N3COc4ccccc4C3)cc2)cc1)C(F)(F)F.
What is the InChIKey of 3-[4-[4-[2-[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazine?
The InChIKey is AQBCASHUWMEABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H32F6N2O4/c44-42(45,46)41(43(47,48)49,31-9-17-35(18-10-31)54-37-21-13-33(14-22-37)50-25-29-5-1-3-7-39(29)52-27-50)32-11-19-36(20-12-32)55-38-23-15-34(16-24-38)51-26-30-6-2-4-8-40(30)53-28-51/h1-24H,25-28H2.
What are the key properties of 3-[4-[4-[2-[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazine?
3-[4-[4-[2-[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazine has a molecular weight of 754.73 g/mol, XLogP of 11.39, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[2-[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 102474108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).