3-methyl-6-[3-[3-[4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]-1-adamantyl]-2,4-dihydro-1,3-benzoxazine

C55H56N2O4 — CID 129057642

IUPAC3-methyl-6-[3-[3-[4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]-1-adamantyl]-2,4-dihydro-1,3-benzoxazine
SMILESCc1ccc(Oc2ccc(C(C)(C)c3ccc(Oc4ccc(N5COc6ccc(C78CC9CC(CC(c%10ccc%11c(c%10)CN(C)CO%11)(C9)C7)C8)cc6C5)cc4)cc3)cc2)cc1
InChIInChI=1S/C55H56N2O4/c1-37-5-15-47(16-6-37)60-48-17-7-42(8-18-48)53(2,3)43-9-19-49(20-10-43)61-50-21-13-46(14-22-50)57-33-41-27-45(12-24-52(41)59-36-57)55-30-38-25-39(31-55)29-54(28-38,34-55)44-11-23-51-40(26-44)32-56(4)35-58-51/h5-24,26-27,38-39H,25,28-36H2,1-4H3
InChIKeyYBAGUCUODFFXAZ-UHFFFAOYSA-N
MW809.06 g/mol
LogP12.83
Rot. Bonds9

About 3-methyl-6-[3-[3-[4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]-1-adamantyl]-2,4-dihydro-1,3-benzoxazine

3-methyl-6-[3-[3-[4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]-1-adamantyl]-2,4-dihydro-1,3-benzoxazine (PubChem CID 129057642) has the molecular formula C55H56N2O4 and a molecular weight of 809.06 g/mol. Its IUPAC name is 3-methyl-6-[3-[3-[4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]-1-adamantyl]-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

Compound Name3-methyl-6-[3-[3-[4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]-1-adamantyl]-2,4-dihydro-1,3-benzoxazine
PubChem CID129057642
Molecular FormulaC55H56N2O4
Molecular Weight809.06 g/mol
Exact Mass808.42
IUPAC Name3-methyl-6-[3-[3-[4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]-1-adamantyl]-2,4-dihydro-1,3-benzoxazine
SMILESCc1ccc(Oc2ccc(C(C)(C)c3ccc(Oc4ccc(N5COc6ccc(C78CC9CC(CC(c%10ccc%11c(c%10)CN(C)CO%11)(C9)C7)C8)cc6C5)cc4)cc3)cc2)cc1
InChIInChI=1S/C55H56N2O4/c1-37-5-15-47(16-6-37)60-48-17-7-42(8-18-48)53(2,3)43-9-19-49(20-10-43)61-50-21-13-46(14-22-50)57-33-41-27-45(12-24-52(41)59-36-57)55-30-38-25-39(31-55)29-54(28-38,34-55)44-11-23-51-40(26-44)32-56(4)35-58-51/h5-24,26-27,38-39H,25,28-36H2,1-4H3
InChIKeyYBAGUCUODFFXAZ-UHFFFAOYSA-N
XLogP12.83
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.06
LogP ≤ 512.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-methyl-6-[3-[3-[4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]-1-adamantyl]-2,4-dihydro-1,3-benzoxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[3-[3-[4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]-1-adamantyl]-2,4-dihydro-1,3-benzoxazine?
The IUPAC name of 3-methyl-6-[3-[3-[4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]-1-adamantyl]-2,4-dihydro-1,3-benzoxazine (CID 129057642) is 3-methyl-6-[3-[3-[4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]-1-adamantyl]-2,4-dihydro-1,3-benzoxazine.
What is the SMILES notation for 3-methyl-6-[3-[3-[4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]-1-adamantyl]-2,4-dihydro-1,3-benzoxazine?
The canonical SMILES for 3-methyl-6-[3-[3-[4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]-1-adamantyl]-2,4-dihydro-1,3-benzoxazine is Cc1ccc(Oc2ccc(C(C)(C)c3ccc(Oc4ccc(N5COc6ccc(C78CC9CC(CC(c%10ccc%11c(c%10)CN(C)CO%11)(C9)C7)C8)cc6C5)cc4)cc3)cc2)cc1.
What is the InChIKey of 3-methyl-6-[3-[3-[4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]-1-adamantyl]-2,4-dihydro-1,3-benzoxazine?
The InChIKey is YBAGUCUODFFXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H56N2O4/c1-37-5-15-47(16-6-37)60-48-17-7-42(8-18-48)53(2,3)43-9-19-49(20-10-43)61-50-21-13-46(14-22-50)57-33-41-27-45(12-24-52(41)59-36-57)55-30-38-25-39(31-55)29-54(28-38,34-55)44-11-23-51-40(26-44)32-56(4)35-58-51/h5-24,26-27,38-39H,25,28-36H2,1-4H3.
What are the key properties of 3-methyl-6-[3-[3-[4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]-1-adamantyl]-2,4-dihydro-1,3-benzoxazine?
3-methyl-6-[3-[3-[4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]-1-adamantyl]-2,4-dihydro-1,3-benzoxazine has a molecular weight of 809.06 g/mol, XLogP of 12.83, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[3-[3-[4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazin-6-yl]-1-adamantyl]-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 129057642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).