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

C44H38N4O5 — CID 130472175

IUPAC6-(2,4-dihydro-1,3-benzoxazin-3-yl)-3-[4-[4-[6-(2,4-dihydro-1,3-benzoxazin-3-yl)-2,4-dihydro-1,3-benzoxazin-3-yl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazine
SMILESc1ccc2c(c1)CN(c1ccc3c(c1)CN(c1ccc(Oc4ccc(N5COc6ccc(N7COc8ccccc8C7)cc6C5)cc4)cc1)CO3)CO2
InChIInChI=1S/C44H38N4O5/c1-3-7-41-31(5-1)23-47(29-49-41)37-13-19-43-33(21-37)25-45(27-51-43)35-9-15-39(16-10-35)53-40-17-11-36(12-18-40)46-26-34-22-38(14-20-44(34)52-28-46)48-24-32-6-2-4-8-42(32)50-30-48/h1-22H,23-30H2
InChIKeyYEMDPVIMCSQRKZ-UHFFFAOYSA-N
MW702.81 g/mol
LogP8.90
Rot. Bonds6

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

6-(2,4-dihydro-1,3-benzoxazin-3-yl)-3-[4-[4-[6-(2,4-dihydro-1,3-benzoxazin-3-yl)-2,4-dihydro-1,3-benzoxazin-3-yl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazine (PubChem CID 130472175) has the molecular formula C44H38N4O5 and a molecular weight of 702.81 g/mol. Its IUPAC name is 6-(2,4-dihydro-1,3-benzoxazin-3-yl)-3-[4-[4-[6-(2,4-dihydro-1,3-benzoxazin-3-yl)-2,4-dihydro-1,3-benzoxazin-3-yl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

Compound Name6-(2,4-dihydro-1,3-benzoxazin-3-yl)-3-[4-[4-[6-(2,4-dihydro-1,3-benzoxazin-3-yl)-2,4-dihydro-1,3-benzoxazin-3-yl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazine
PubChem CID130472175
Molecular FormulaC44H38N4O5
Molecular Weight702.81 g/mol
Exact Mass702.28
IUPAC Name6-(2,4-dihydro-1,3-benzoxazin-3-yl)-3-[4-[4-[6-(2,4-dihydro-1,3-benzoxazin-3-yl)-2,4-dihydro-1,3-benzoxazin-3-yl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazine
SMILESc1ccc2c(c1)CN(c1ccc3c(c1)CN(c1ccc(Oc4ccc(N5COc6ccc(N7COc8ccccc8C7)cc6C5)cc4)cc1)CO3)CO2
InChIInChI=1S/C44H38N4O5/c1-3-7-41-31(5-1)23-47(29-49-41)37-13-19-43-33(21-37)25-45(27-51-43)35-9-15-39(16-10-35)53-40-17-11-36(12-18-40)46-26-34-22-38(14-20-44(34)52-28-46)48-24-32-6-2-4-8-42(32)50-30-48/h1-22H,23-30H2
InChIKeyYEMDPVIMCSQRKZ-UHFFFAOYSA-N
XLogP8.90
TPSA59.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.81
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dihydro-1,3-benzoxazin-3-yl)-3-[4-[4-[6-(2,4-dihydro-1,3-benzoxazin-3-yl)-2,4-dihydro-1,3-benzoxazin-3-yl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazine?
The IUPAC name of 6-(2,4-dihydro-1,3-benzoxazin-3-yl)-3-[4-[4-[6-(2,4-dihydro-1,3-benzoxazin-3-yl)-2,4-dihydro-1,3-benzoxazin-3-yl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazine (CID 130472175) is 6-(2,4-dihydro-1,3-benzoxazin-3-yl)-3-[4-[4-[6-(2,4-dihydro-1,3-benzoxazin-3-yl)-2,4-dihydro-1,3-benzoxazin-3-yl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazine.
What is the SMILES notation for 6-(2,4-dihydro-1,3-benzoxazin-3-yl)-3-[4-[4-[6-(2,4-dihydro-1,3-benzoxazin-3-yl)-2,4-dihydro-1,3-benzoxazin-3-yl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazine?
The canonical SMILES for 6-(2,4-dihydro-1,3-benzoxazin-3-yl)-3-[4-[4-[6-(2,4-dihydro-1,3-benzoxazin-3-yl)-2,4-dihydro-1,3-benzoxazin-3-yl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazine is c1ccc2c(c1)CN(c1ccc3c(c1)CN(c1ccc(Oc4ccc(N5COc6ccc(N7COc8ccccc8C7)cc6C5)cc4)cc1)CO3)CO2.
What is the InChIKey of 6-(2,4-dihydro-1,3-benzoxazin-3-yl)-3-[4-[4-[6-(2,4-dihydro-1,3-benzoxazin-3-yl)-2,4-dihydro-1,3-benzoxazin-3-yl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazine?
The InChIKey is YEMDPVIMCSQRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38N4O5/c1-3-7-41-31(5-1)23-47(29-49-41)37-13-19-43-33(21-37)25-45(27-51-43)35-9-15-39(16-10-35)53-40-17-11-36(12-18-40)46-26-34-22-38(14-20-44(34)52-28-46)48-24-32-6-2-4-8-42(32)50-30-48/h1-22H,23-30H2.
What are the key properties of 6-(2,4-dihydro-1,3-benzoxazin-3-yl)-3-[4-[4-[6-(2,4-dihydro-1,3-benzoxazin-3-yl)-2,4-dihydro-1,3-benzoxazin-3-yl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazine?
6-(2,4-dihydro-1,3-benzoxazin-3-yl)-3-[4-[4-[6-(2,4-dihydro-1,3-benzoxazin-3-yl)-2,4-dihydro-1,3-benzoxazin-3-yl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazine has a molecular weight of 702.81 g/mol, XLogP of 8.90, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dihydro-1,3-benzoxazin-3-yl)-3-[4-[4-[6-(2,4-dihydro-1,3-benzoxazin-3-yl)-2,4-dihydro-1,3-benzoxazin-3-yl]phenoxy]phenyl]-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 130472175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).