ethyl 2-[6-(1-benzhydryl-3-methylazetidin-3-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]propanoate

C30H32N2O5 — CID 86727355

IUPACethyl 2-[6-(1-benzhydryl-3-methylazetidin-3-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]propanoate
SMILESCCOC(=O)C(C)N1C(=O)COc2ccc(OC3(C)CN(C(c4ccccc4)c4ccccc4)C3)cc21
InChIInChI=1S/C30H32N2O5/c1-4-35-29(34)21(2)32-25-17-24(15-16-26(25)36-18-27(32)33)37-30(3)19-31(20-30)28(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-17,21,28H,4,18-20H2,1-3H3
InChIKeyYBCBXGHNQLGPJI-UHFFFAOYSA-N
MW500.60 g/mol
LogP4.61
Rot. Bonds8

About ethyl 2-[6-(1-benzhydryl-3-methylazetidin-3-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]propanoate

ethyl 2-[6-(1-benzhydryl-3-methylazetidin-3-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]propanoate (PubChem CID 86727355) has the molecular formula C30H32N2O5 and a molecular weight of 500.60 g/mol. Its IUPAC name is ethyl 2-[6-(1-benzhydryl-3-methylazetidin-3-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[6-(1-benzhydryl-3-methylazetidin-3-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]propanoate
PubChem CID86727355
Molecular FormulaC30H32N2O5
Molecular Weight500.60 g/mol
Exact Mass500.23
IUPAC Nameethyl 2-[6-(1-benzhydryl-3-methylazetidin-3-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]propanoate
SMILESCCOC(=O)C(C)N1C(=O)COc2ccc(OC3(C)CN(C(c4ccccc4)c4ccccc4)C3)cc21
InChIInChI=1S/C30H32N2O5/c1-4-35-29(34)21(2)32-25-17-24(15-16-26(25)36-18-27(32)33)37-30(3)19-31(20-30)28(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-17,21,28H,4,18-20H2,1-3H3
InChIKeyYBCBXGHNQLGPJI-UHFFFAOYSA-N
XLogP4.61
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(1-benzhydryl-3-methylazetidin-3-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]propanoate?
The IUPAC name of ethyl 2-[6-(1-benzhydryl-3-methylazetidin-3-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]propanoate (CID 86727355) is ethyl 2-[6-(1-benzhydryl-3-methylazetidin-3-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]propanoate.
What is the SMILES notation for ethyl 2-[6-(1-benzhydryl-3-methylazetidin-3-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]propanoate?
The canonical SMILES for ethyl 2-[6-(1-benzhydryl-3-methylazetidin-3-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]propanoate is CCOC(=O)C(C)N1C(=O)COc2ccc(OC3(C)CN(C(c4ccccc4)c4ccccc4)C3)cc21.
What is the InChIKey of ethyl 2-[6-(1-benzhydryl-3-methylazetidin-3-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]propanoate?
The InChIKey is YBCBXGHNQLGPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O5/c1-4-35-29(34)21(2)32-25-17-24(15-16-26(25)36-18-27(32)33)37-30(3)19-31(20-30)28(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-17,21,28H,4,18-20H2,1-3H3.
What are the key properties of ethyl 2-[6-(1-benzhydryl-3-methylazetidin-3-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]propanoate?
ethyl 2-[6-(1-benzhydryl-3-methylazetidin-3-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]propanoate has a molecular weight of 500.60 g/mol, XLogP of 4.61, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(1-benzhydryl-3-methylazetidin-3-yl)oxy-3-oxo-1,4-benzoxazin-4-yl]propanoate is sourced from PubChem (CID 86727355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).