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

C61H49N3O6 — CID 59431044

IUPAC3-[4-[4-[bis[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenoxy]phenyl]methyl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazine
SMILESc1ccc2c(c1)CN(c1ccc(Oc3ccc(C(c4ccc(Oc5ccc(N6COc7ccccc7C6)cc5)cc4)c4ccc(Oc5ccc(N6COc7ccccc7C6)cc5)cc4)cc3)cc1)CO2
InChIInChI=1S/C61H49N3O6/c1-4-10-58-46(7-1)37-62(40-65-58)49-19-31-55(32-20-49)68-52-25-13-43(14-26-52)61(44-15-27-53(28-16-44)69-56-33-21-50(22-34-56)63-38-47-8-2-5-11-59(47)66-41-63)45-17-29-54(30-18-45)70-57-35-23-51(24-36-57)64-39-48-9-3-6-12-60(48)67-42-64/h1-36,61H,37-42H2
InChIKeyUDBNTNJHNBGADJ-UHFFFAOYSA-N
MW920.08 g/mol
LogP14.31
Rot. Bonds12

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

3-[4-[4-[bis[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenoxy]phenyl]methyl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazine (PubChem CID 59431044) has the molecular formula C61H49N3O6 and a molecular weight of 920.08 g/mol. Its IUPAC name is 3-[4-[4-[bis[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenoxy]phenyl]methyl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

Compound Name3-[4-[4-[bis[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenoxy]phenyl]methyl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazine
PubChem CID59431044
Molecular FormulaC61H49N3O6
Molecular Weight920.08 g/mol
Exact Mass919.36
IUPAC Name3-[4-[4-[bis[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenoxy]phenyl]methyl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazine
SMILESc1ccc2c(c1)CN(c1ccc(Oc3ccc(C(c4ccc(Oc5ccc(N6COc7ccccc7C6)cc5)cc4)c4ccc(Oc5ccc(N6COc7ccccc7C6)cc5)cc4)cc3)cc1)CO2
InChIInChI=1S/C61H49N3O6/c1-4-10-58-46(7-1)37-62(40-65-58)49-19-31-55(32-20-49)68-52-25-13-43(14-26-52)61(44-15-27-53(28-16-44)69-56-33-21-50(22-34-56)63-38-47-8-2-5-11-59(47)66-41-63)45-17-29-54(30-18-45)70-57-35-23-51(24-36-57)64-39-48-9-3-6-12-60(48)67-42-64/h1-36,61H,37-42H2
InChIKeyUDBNTNJHNBGADJ-UHFFFAOYSA-N
XLogP14.31
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500920.08
LogP ≤ 514.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[bis[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenoxy]phenyl]methyl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazine?
The IUPAC name of 3-[4-[4-[bis[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenoxy]phenyl]methyl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazine (CID 59431044) is 3-[4-[4-[bis[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenoxy]phenyl]methyl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazine.
What is the SMILES notation for 3-[4-[4-[bis[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenoxy]phenyl]methyl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazine?
The canonical SMILES for 3-[4-[4-[bis[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenoxy]phenyl]methyl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazine is c1ccc2c(c1)CN(c1ccc(Oc3ccc(C(c4ccc(Oc5ccc(N6COc7ccccc7C6)cc5)cc4)c4ccc(Oc5ccc(N6COc7ccccc7C6)cc5)cc4)cc3)cc1)CO2.
What is the InChIKey of 3-[4-[4-[bis[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenoxy]phenyl]methyl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazine?
The InChIKey is UDBNTNJHNBGADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H49N3O6/c1-4-10-58-46(7-1)37-62(40-65-58)49-19-31-55(32-20-49)68-52-25-13-43(14-26-52)61(44-15-27-53(28-16-44)69-56-33-21-50(22-34-56)63-38-47-8-2-5-11-59(47)66-41-63)45-17-29-54(30-18-45)70-57-35-23-51(24-36-57)64-39-48-9-3-6-12-60(48)67-42-64/h1-36,61H,37-42H2.
What are the key properties of 3-[4-[4-[bis[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenoxy]phenyl]methyl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazine?
3-[4-[4-[bis[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenoxy]phenyl]methyl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazine has a molecular weight of 920.08 g/mol, XLogP of 14.31, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[bis[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenoxy]phenyl]methyl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 59431044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).