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

C46H44N2O2 — CID 163696105

IUPAC3-[4-[[4-[1-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2-methylpropan-2-yl]phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine
SMILESCC(C)(Cc1ccc(Cc2ccc(N3COc4ccccc4C3)cc2)cc1)c1ccc(Cc2ccc(N3COc4ccccc4C3)cc2)cc1
InChIInChI=1S/C46H44N2O2/c1-46(2,41-21-15-35(16-22-41)28-37-19-25-43(26-20-37)48-31-40-8-4-6-10-45(40)50-33-48)29-38-13-11-34(12-14-38)27-36-17-23-42(24-18-36)47-30-39-7-3-5-9-44(39)49-32-47/h3-26H,27-33H2,1-2H3
InChIKeyJXCAOOMCKVLXCK-UHFFFAOYSA-N
MW656.87 g/mol
LogP10.10
Rot. Bonds9

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

3-[4-[[4-[1-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2-methylpropan-2-yl]phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine (PubChem CID 163696105) has the molecular formula C46H44N2O2 and a molecular weight of 656.87 g/mol. Its IUPAC name is 3-[4-[[4-[1-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2-methylpropan-2-yl]phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

Compound Name3-[4-[[4-[1-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2-methylpropan-2-yl]phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine
PubChem CID163696105
Molecular FormulaC46H44N2O2
Molecular Weight656.87 g/mol
Exact Mass656.34
IUPAC Name3-[4-[[4-[1-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2-methylpropan-2-yl]phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine
SMILESCC(C)(Cc1ccc(Cc2ccc(N3COc4ccccc4C3)cc2)cc1)c1ccc(Cc2ccc(N3COc4ccccc4C3)cc2)cc1
InChIInChI=1S/C46H44N2O2/c1-46(2,41-21-15-35(16-22-41)28-37-19-25-43(26-20-37)48-31-40-8-4-6-10-45(40)50-33-48)29-38-13-11-34(12-14-38)27-36-17-23-42(24-18-36)47-30-39-7-3-5-9-44(39)49-32-47/h3-26H,27-33H2,1-2H3
InChIKeyJXCAOOMCKVLXCK-UHFFFAOYSA-N
XLogP10.10
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.87
LogP ≤ 510.10
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-[[4-[1-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2-methylpropan-2-yl]phenyl]methyl]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-[1-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2-methylpropan-2-yl]phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine?
The IUPAC name of 3-[4-[[4-[1-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2-methylpropan-2-yl]phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine (CID 163696105) is 3-[4-[[4-[1-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2-methylpropan-2-yl]phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine.
What is the SMILES notation for 3-[4-[[4-[1-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2-methylpropan-2-yl]phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine?
The canonical SMILES for 3-[4-[[4-[1-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2-methylpropan-2-yl]phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine is CC(C)(Cc1ccc(Cc2ccc(N3COc4ccccc4C3)cc2)cc1)c1ccc(Cc2ccc(N3COc4ccccc4C3)cc2)cc1.
What is the InChIKey of 3-[4-[[4-[1-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2-methylpropan-2-yl]phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine?
The InChIKey is JXCAOOMCKVLXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H44N2O2/c1-46(2,41-21-15-35(16-22-41)28-37-19-25-43(26-20-37)48-31-40-8-4-6-10-45(40)50-33-48)29-38-13-11-34(12-14-38)27-36-17-23-42(24-18-36)47-30-39-7-3-5-9-44(39)49-32-47/h3-26H,27-33H2,1-2H3.
What are the key properties of 3-[4-[[4-[1-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2-methylpropan-2-yl]phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine?
3-[4-[[4-[1-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2-methylpropan-2-yl]phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine has a molecular weight of 656.87 g/mol, XLogP of 10.10, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-[1-[4-[[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]methyl]phenyl]-2-methylpropan-2-yl]phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 163696105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).