bis[2-(4-oxo-2H-1,3-benzoxazin-3-yl)ethyl] carbonate

C21H20N2O7 — CID 54438353

IUPACbis[2-(4-oxo-2H-1,3-benzoxazin-3-yl)ethyl] carbonate
SMILESO=C(OCCN1COc2ccccc2C1=O)OCCN1COc2ccccc2C1=O
InChIInChI=1S/C21H20N2O7/c24-19-15-5-1-3-7-17(15)29-13-22(19)9-11-27-21(26)28-12-10-23-14-30-18-8-4-2-6-16(18)20(23)25/h1-8H,9-14H2
InChIKeyWMHYBKSDJHJLAY-UHFFFAOYSA-N
MW412.40 g/mol
LogP2.12
Rot. Bonds6

About bis[2-(4-oxo-2H-1,3-benzoxazin-3-yl)ethyl] carbonate

bis[2-(4-oxo-2H-1,3-benzoxazin-3-yl)ethyl] carbonate (PubChem CID 54438353) has the molecular formula C21H20N2O7 and a molecular weight of 412.40 g/mol. Its IUPAC name is bis[2-(4-oxo-2H-1,3-benzoxazin-3-yl)ethyl] carbonate.

Molecular Properties

Compound Namebis[2-(4-oxo-2H-1,3-benzoxazin-3-yl)ethyl] carbonate
PubChem CID54438353
Molecular FormulaC21H20N2O7
Molecular Weight412.40 g/mol
Exact Mass412.13
IUPAC Namebis[2-(4-oxo-2H-1,3-benzoxazin-3-yl)ethyl] carbonate
SMILESO=C(OCCN1COc2ccccc2C1=O)OCCN1COc2ccccc2C1=O
InChIInChI=1S/C21H20N2O7/c24-19-15-5-1-3-7-17(15)29-13-22(19)9-11-27-21(26)28-12-10-23-14-30-18-8-4-2-6-16(18)20(23)25/h1-8H,9-14H2
InChIKeyWMHYBKSDJHJLAY-UHFFFAOYSA-N
XLogP2.12
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of bis[2-(4-oxo-2H-1,3-benzoxazin-3-yl)ethyl] carbonate?
The IUPAC name of bis[2-(4-oxo-2H-1,3-benzoxazin-3-yl)ethyl] carbonate (CID 54438353) is bis[2-(4-oxo-2H-1,3-benzoxazin-3-yl)ethyl] carbonate.
What is the SMILES notation for bis[2-(4-oxo-2H-1,3-benzoxazin-3-yl)ethyl] carbonate?
The canonical SMILES for bis[2-(4-oxo-2H-1,3-benzoxazin-3-yl)ethyl] carbonate is O=C(OCCN1COc2ccccc2C1=O)OCCN1COc2ccccc2C1=O.
What is the InChIKey of bis[2-(4-oxo-2H-1,3-benzoxazin-3-yl)ethyl] carbonate?
The InChIKey is WMHYBKSDJHJLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O7/c24-19-15-5-1-3-7-17(15)29-13-22(19)9-11-27-21(26)28-12-10-23-14-30-18-8-4-2-6-16(18)20(23)25/h1-8H,9-14H2.
What are the key properties of bis[2-(4-oxo-2H-1,3-benzoxazin-3-yl)ethyl] carbonate?
bis[2-(4-oxo-2H-1,3-benzoxazin-3-yl)ethyl] carbonate has a molecular weight of 412.40 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(4-oxo-2H-1,3-benzoxazin-3-yl)ethyl] carbonate is sourced from PubChem (CID 54438353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).