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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-oxo-2H-1,3-benzoxazin-3-yl)butyl methanesulfonate
CID 19027043
3-(3-bromopropyl)-2H-1,3-benzoxazin-4-one
CID 89084874
2-[4-oxo-7-(trifluoromethyl)-2H-1,3-benzoxazin-3-yl]ethyl acetate
CID 67742499
3-[2-(4-phenylpiperazin-1-yl)ethyl]-2H-1,3-benzoxazin-4-one;dihydrochloride
CID 139612889
3-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)propanamide
CID 104526792
ethyl 2-carbamoyl-2-ethoxy-3-[4-[2-(4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]butanoate
CID 57285161
3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2H-1,3-benzoxazin-4-one;dihydrochloride
CID 139612892
3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-2H-1,3-benzoxazin-4-one
CID 19027040
butyl 2-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)acetate
CID 104525118
2-(7-cyano-4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate
CID 18997101
2-ethoxy-3-[4-[2-(6-methyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]propanoic acid
CID 20609367
[1-[10-[methyl-[2-(4-oxo-2H-1,3-benzoxazin-3-yl)ethyl]amino]decyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 70947271

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).