3-[[4-(2,4-dichlorophenyl)oxan-4-yl]methylamino]oxolan-2-one

C16H19Cl2NO3 — CID 56805422

IUPAC3-[[4-(2,4-dichlorophenyl)oxan-4-yl]methylamino]oxolan-2-one
SMILESO=C1OCCC1NCC1(c2ccc(Cl)cc2Cl)CCOCC1
InChIInChI=1S/C16H19Cl2NO3/c17-11-1-2-12(13(18)9-11)16(4-7-21-8-5-16)10-19-14-3-6-22-15(14)20/h1-2,9,14,19H,3-8,10H2
InChIKeyVGYIQCRBMOUIPQ-UHFFFAOYSA-N
MW344.24 g/mol
LogP2.95
Rot. Bonds4

About 3-[[4-(2,4-dichlorophenyl)oxan-4-yl]methylamino]oxolan-2-one

3-[[4-(2,4-dichlorophenyl)oxan-4-yl]methylamino]oxolan-2-one (PubChem CID 56805422) has the molecular formula C16H19Cl2NO3 and a molecular weight of 344.24 g/mol. Its IUPAC name is 3-[[4-(2,4-dichlorophenyl)oxan-4-yl]methylamino]oxolan-2-one.

Molecular Properties

Compound Name3-[[4-(2,4-dichlorophenyl)oxan-4-yl]methylamino]oxolan-2-one
PubChem CID56805422
Molecular FormulaC16H19Cl2NO3
Molecular Weight344.24 g/mol
Exact Mass343.07
IUPAC Name3-[[4-(2,4-dichlorophenyl)oxan-4-yl]methylamino]oxolan-2-one
SMILESO=C1OCCC1NCC1(c2ccc(Cl)cc2Cl)CCOCC1
InChIInChI=1S/C16H19Cl2NO3/c17-11-1-2-12(13(18)9-11)16(4-7-21-8-5-16)10-19-14-3-6-22-15(14)20/h1-2,9,14,19H,3-8,10H2
InChIKeyVGYIQCRBMOUIPQ-UHFFFAOYSA-N
XLogP2.95
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.24
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,4-dichlorophenyl)oxan-4-yl]methylamino]oxolan-2-one?
The IUPAC name of 3-[[4-(2,4-dichlorophenyl)oxan-4-yl]methylamino]oxolan-2-one (CID 56805422) is 3-[[4-(2,4-dichlorophenyl)oxan-4-yl]methylamino]oxolan-2-one.
What is the SMILES notation for 3-[[4-(2,4-dichlorophenyl)oxan-4-yl]methylamino]oxolan-2-one?
The canonical SMILES for 3-[[4-(2,4-dichlorophenyl)oxan-4-yl]methylamino]oxolan-2-one is O=C1OCCC1NCC1(c2ccc(Cl)cc2Cl)CCOCC1.
What is the InChIKey of 3-[[4-(2,4-dichlorophenyl)oxan-4-yl]methylamino]oxolan-2-one?
The InChIKey is VGYIQCRBMOUIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2NO3/c17-11-1-2-12(13(18)9-11)16(4-7-21-8-5-16)10-19-14-3-6-22-15(14)20/h1-2,9,14,19H,3-8,10H2.
What are the key properties of 3-[[4-(2,4-dichlorophenyl)oxan-4-yl]methylamino]oxolan-2-one?
3-[[4-(2,4-dichlorophenyl)oxan-4-yl]methylamino]oxolan-2-one has a molecular weight of 344.24 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,4-dichlorophenyl)oxan-4-yl]methylamino]oxolan-2-one is sourced from PubChem (CID 56805422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).