2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-1-(3-methyl-1,2-oxazolidin-2-yl)propan-1-one

C20H19ClF3NO4 — CID 13279440

IUPAC2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-1-(3-methyl-1,2-oxazolidin-2-yl)propan-1-one
SMILESCC(Oc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1)C(=O)N1OCCC1C
InChIInChI=1S/C20H19ClF3NO4/c1-12-9-10-27-25(12)19(26)13(2)28-15-4-6-16(7-5-15)29-18-8-3-14(11-17(18)21)20(22,23)24/h3-8,11-13H,9-10H2,1-2H3
InChIKeyKSMORIFMPSSQHH-UHFFFAOYSA-N
MW429.82 g/mol
LogP5.47
Rot. Bonds5

About 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-1-(3-methyl-1,2-oxazolidin-2-yl)propan-1-one

2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-1-(3-methyl-1,2-oxazolidin-2-yl)propan-1-one (PubChem CID 13279440) has the molecular formula C20H19ClF3NO4 and a molecular weight of 429.82 g/mol. Its IUPAC name is 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-1-(3-methyl-1,2-oxazolidin-2-yl)propan-1-one.

Molecular Properties

Compound Name2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-1-(3-methyl-1,2-oxazolidin-2-yl)propan-1-one
PubChem CID13279440
Molecular FormulaC20H19ClF3NO4
Molecular Weight429.82 g/mol
Exact Mass429.10
IUPAC Name2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-1-(3-methyl-1,2-oxazolidin-2-yl)propan-1-one
SMILESCC(Oc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1)C(=O)N1OCCC1C
InChIInChI=1S/C20H19ClF3NO4/c1-12-9-10-27-25(12)19(26)13(2)28-15-4-6-16(7-5-15)29-18-8-3-14(11-17(18)21)20(22,23)24/h3-8,11-13H,9-10H2,1-2H3
InChIKeyKSMORIFMPSSQHH-UHFFFAOYSA-N
XLogP5.47
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.82
LogP ≤ 55.47
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-(3-methyl-1,2-oxazolidin-2-yl)propan-1-one?
The IUPAC name of 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-1-(3-methyl-1,2-oxazolidin-2-yl)propan-1-one (CID 13279440) is 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-1-(3-methyl-1,2-oxazolidin-2-yl)propan-1-one.
What is the SMILES notation for 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-1-(3-methyl-1,2-oxazolidin-2-yl)propan-1-one?
The canonical SMILES for 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-1-(3-methyl-1,2-oxazolidin-2-yl)propan-1-one is CC(Oc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1)C(=O)N1OCCC1C.
What is the InChIKey of 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-1-(3-methyl-1,2-oxazolidin-2-yl)propan-1-one?
The InChIKey is KSMORIFMPSSQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3NO4/c1-12-9-10-27-25(12)19(26)13(2)28-15-4-6-16(7-5-15)29-18-8-3-14(11-17(18)21)20(22,23)24/h3-8,11-13H,9-10H2,1-2H3.
What are the key properties of 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-1-(3-methyl-1,2-oxazolidin-2-yl)propan-1-one?
2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-1-(3-methyl-1,2-oxazolidin-2-yl)propan-1-one has a molecular weight of 429.82 g/mol, XLogP of 5.47, 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-(3-methyl-1,2-oxazolidin-2-yl)propan-1-one is sourced from PubChem (CID 13279440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).