5-(methoxymethyl)-3-[6-(4,4,4-trifluorobutoxy)-1,2-benzoxazol-3-yl]-1,3-oxazolidin-2-one

C16H17F3N2O5 — CID 23212616

IUPAC5-(methoxymethyl)-3-[6-(4,4,4-trifluorobutoxy)-1,2-benzoxazol-3-yl]-1,3-oxazolidin-2-one
SMILESCOCC1CN(c2noc3cc(OCCCC(F)(F)F)ccc23)C(=O)O1
InChIInChI=1S/C16H17F3N2O5/c1-23-9-11-8-21(15(22)25-11)14-12-4-3-10(7-13(12)26-20-14)24-6-2-5-16(17,18)19/h3-4,7,11H,2,5-6,8-9H2,1H3
InChIKeySQMNCLANJWZZOG-UHFFFAOYSA-N
MW374.32 g/mol
LogP3.52
Rot. Bonds7

About 5-(methoxymethyl)-3-[6-(4,4,4-trifluorobutoxy)-1,2-benzoxazol-3-yl]-1,3-oxazolidin-2-one

5-(methoxymethyl)-3-[6-(4,4,4-trifluorobutoxy)-1,2-benzoxazol-3-yl]-1,3-oxazolidin-2-one (PubChem CID 23212616) has the molecular formula C16H17F3N2O5 and a molecular weight of 374.32 g/mol. Its IUPAC name is 5-(methoxymethyl)-3-[6-(4,4,4-trifluorobutoxy)-1,2-benzoxazol-3-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name5-(methoxymethyl)-3-[6-(4,4,4-trifluorobutoxy)-1,2-benzoxazol-3-yl]-1,3-oxazolidin-2-one
PubChem CID23212616
Molecular FormulaC16H17F3N2O5
Molecular Weight374.32 g/mol
Exact Mass374.11
IUPAC Name5-(methoxymethyl)-3-[6-(4,4,4-trifluorobutoxy)-1,2-benzoxazol-3-yl]-1,3-oxazolidin-2-one
SMILESCOCC1CN(c2noc3cc(OCCCC(F)(F)F)ccc23)C(=O)O1
InChIInChI=1S/C16H17F3N2O5/c1-23-9-11-8-21(15(22)25-11)14-12-4-3-10(7-13(12)26-20-14)24-6-2-5-16(17,18)19/h3-4,7,11H,2,5-6,8-9H2,1H3
InChIKeySQMNCLANJWZZOG-UHFFFAOYSA-N
XLogP3.52
TPSA74.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.32
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(methoxymethyl)-3-[6-(4,4,4-trifluorobutoxy)-1,2-benzoxazol-3-yl]-1,3-oxazolidin-2-one?
The IUPAC name of 5-(methoxymethyl)-3-[6-(4,4,4-trifluorobutoxy)-1,2-benzoxazol-3-yl]-1,3-oxazolidin-2-one (CID 23212616) is 5-(methoxymethyl)-3-[6-(4,4,4-trifluorobutoxy)-1,2-benzoxazol-3-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 5-(methoxymethyl)-3-[6-(4,4,4-trifluorobutoxy)-1,2-benzoxazol-3-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for 5-(methoxymethyl)-3-[6-(4,4,4-trifluorobutoxy)-1,2-benzoxazol-3-yl]-1,3-oxazolidin-2-one is COCC1CN(c2noc3cc(OCCCC(F)(F)F)ccc23)C(=O)O1.
What is the InChIKey of 5-(methoxymethyl)-3-[6-(4,4,4-trifluorobutoxy)-1,2-benzoxazol-3-yl]-1,3-oxazolidin-2-one?
The InChIKey is SQMNCLANJWZZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O5/c1-23-9-11-8-21(15(22)25-11)14-12-4-3-10(7-13(12)26-20-14)24-6-2-5-16(17,18)19/h3-4,7,11H,2,5-6,8-9H2,1H3.
What are the key properties of 5-(methoxymethyl)-3-[6-(4,4,4-trifluorobutoxy)-1,2-benzoxazol-3-yl]-1,3-oxazolidin-2-one?
5-(methoxymethyl)-3-[6-(4,4,4-trifluorobutoxy)-1,2-benzoxazol-3-yl]-1,3-oxazolidin-2-one has a molecular weight of 374.32 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methoxymethyl)-3-[6-(4,4,4-trifluorobutoxy)-1,2-benzoxazol-3-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 23212616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).