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

C28H24N2O2 — CID 21359080

IUPAC3-[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]phenyl]-2,4-dihydro-1,3-benzoxazine
SMILESc1ccc2c(c1)CN(c1ccc(-c3ccc(N4COc5ccccc5C4)cc3)cc1)CO2
InChIInChI=1S/C28H24N2O2/c1-3-7-27-23(5-1)17-29(19-31-27)25-13-9-21(10-14-25)22-11-15-26(16-12-22)30-18-24-6-2-4-8-28(24)32-20-30/h1-16H,17-20H2
InChIKeyHBVVOMCIWGNXOQ-UHFFFAOYSA-N
MW420.51 g/mol
LogP6.07
Rot. Bonds3

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

3-[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]phenyl]-2,4-dihydro-1,3-benzoxazine (PubChem CID 21359080) has the molecular formula C28H24N2O2 and a molecular weight of 420.51 g/mol. Its IUPAC name is 3-[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]phenyl]-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

Compound Name3-[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]phenyl]-2,4-dihydro-1,3-benzoxazine
PubChem CID21359080
Molecular FormulaC28H24N2O2
Molecular Weight420.51 g/mol
Exact Mass420.18
IUPAC Name3-[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]phenyl]-2,4-dihydro-1,3-benzoxazine
SMILESc1ccc2c(c1)CN(c1ccc(-c3ccc(N4COc5ccccc5C4)cc3)cc1)CO2
InChIInChI=1S/C28H24N2O2/c1-3-7-27-23(5-1)17-29(19-31-27)25-13-9-21(10-14-25)22-11-15-26(16-12-22)30-18-24-6-2-4-8-28(24)32-20-30/h1-16H,17-20H2
InChIKeyHBVVOMCIWGNXOQ-UHFFFAOYSA-N
XLogP6.07
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]phenyl]-2,4-dihydro-1,3-benzoxazine?
The IUPAC name of 3-[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]phenyl]-2,4-dihydro-1,3-benzoxazine (CID 21359080) is 3-[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]phenyl]-2,4-dihydro-1,3-benzoxazine.
What is the SMILES notation for 3-[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]phenyl]-2,4-dihydro-1,3-benzoxazine?
The canonical SMILES for 3-[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]phenyl]-2,4-dihydro-1,3-benzoxazine is c1ccc2c(c1)CN(c1ccc(-c3ccc(N4COc5ccccc5C4)cc3)cc1)CO2.
What is the InChIKey of 3-[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]phenyl]-2,4-dihydro-1,3-benzoxazine?
The InChIKey is HBVVOMCIWGNXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O2/c1-3-7-27-23(5-1)17-29(19-31-27)25-13-9-21(10-14-25)22-11-15-26(16-12-22)30-18-24-6-2-4-8-28(24)32-20-30/h1-16H,17-20H2.
What are the key properties of 3-[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]phenyl]-2,4-dihydro-1,3-benzoxazine?
3-[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]phenyl]-2,4-dihydro-1,3-benzoxazine has a molecular weight of 420.51 g/mol, XLogP of 6.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2,4-dihydro-1,3-benzoxazin-3-yl)phenyl]phenyl]-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 21359080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).