2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-1-(1,2-oxazolidin-2-yl)propan-1-one

C19H17ClF3NO4 — CID 13279435

IUPAC2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-1-(1,2-oxazolidin-2-yl)propan-1-one
SMILESCC(Oc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1)C(=O)N1CCCO1
InChIInChI=1S/C19H17ClF3NO4/c1-12(18(25)24-9-2-10-26-24)27-14-4-6-15(7-5-14)28-17-8-3-13(11-16(17)20)19(21,22)23/h3-8,11-12H,2,9-10H2,1H3
InChIKeyQMIFIIYFXVATPZ-UHFFFAOYSA-N
MW415.80 g/mol
LogP5.08
Rot. Bonds5

About 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-1-(1,2-oxazolidin-2-yl)propan-1-one

2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-1-(1,2-oxazolidin-2-yl)propan-1-one (PubChem CID 13279435) has the molecular formula C19H17ClF3NO4 and a molecular weight of 415.80 g/mol. Its IUPAC name is 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-1-(1,2-oxazolidin-2-yl)propan-1-one.

Molecular Properties

Compound Name2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-1-(1,2-oxazolidin-2-yl)propan-1-one
PubChem CID13279435
Molecular FormulaC19H17ClF3NO4
Molecular Weight415.80 g/mol
Exact Mass415.08
IUPAC Name2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-1-(1,2-oxazolidin-2-yl)propan-1-one
SMILESCC(Oc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1)C(=O)N1CCCO1
InChIInChI=1S/C19H17ClF3NO4/c1-12(18(25)24-9-2-10-26-24)27-14-4-6-15(7-5-14)28-17-8-3-13(11-16(17)20)19(21,22)23/h3-8,11-12H,2,9-10H2,1H3
InChIKeyQMIFIIYFXVATPZ-UHFFFAOYSA-N
XLogP5.08
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.80
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-1-(1,2-oxazolidin-2-yl)propan-1-one?
The IUPAC name of 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-1-(1,2-oxazolidin-2-yl)propan-1-one (CID 13279435) is 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-1-(1,2-oxazolidin-2-yl)propan-1-one.
What is the SMILES notation for 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-1-(1,2-oxazolidin-2-yl)propan-1-one?
The canonical SMILES for 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-1-(1,2-oxazolidin-2-yl)propan-1-one is CC(Oc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1)C(=O)N1CCCO1.
What is the InChIKey of 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-1-(1,2-oxazolidin-2-yl)propan-1-one?
The InChIKey is QMIFIIYFXVATPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3NO4/c1-12(18(25)24-9-2-10-26-24)27-14-4-6-15(7-5-14)28-17-8-3-13(11-16(17)20)19(21,22)23/h3-8,11-12H,2,9-10H2,1H3.
What are the key properties of 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-1-(1,2-oxazolidin-2-yl)propan-1-one?
2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-1-(1,2-oxazolidin-2-yl)propan-1-one has a molecular weight of 415.80 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-1-(1,2-oxazolidin-2-yl)propan-1-one is sourced from PubChem (CID 13279435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).