propan-2-yl 2-methyl-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]butanoate

C22H25F3O4 — CID 146594133

IUPACpropan-2-yl 2-methyl-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]butanoate
SMILESCC(C)OC(=O)C(C)C(C)Oc1ccc(OCc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H25F3O4/c1-14(2)28-21(26)15(3)16(4)29-20-11-9-19(10-12-20)27-13-17-5-7-18(8-6-17)22(23,24)25/h5-12,14-16H,13H2,1-4H3
InChIKeyABEIVBSHHHLARV-UHFFFAOYSA-N
MW410.43 g/mol
LogP5.64
Rot. Bonds8

About propan-2-yl 2-methyl-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]butanoate

propan-2-yl 2-methyl-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]butanoate (PubChem CID 146594133) has the molecular formula C22H25F3O4 and a molecular weight of 410.43 g/mol. Its IUPAC name is propan-2-yl 2-methyl-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]butanoate.

Molecular Properties

Compound Namepropan-2-yl 2-methyl-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]butanoate
PubChem CID146594133
Molecular FormulaC22H25F3O4
Molecular Weight410.43 g/mol
Exact Mass410.17
IUPAC Namepropan-2-yl 2-methyl-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]butanoate
SMILESCC(C)OC(=O)C(C)C(C)Oc1ccc(OCc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H25F3O4/c1-14(2)28-21(26)15(3)16(4)29-20-11-9-19(10-12-20)27-13-17-5-7-18(8-6-17)22(23,24)25/h5-12,14-16H,13H2,1-4H3
InChIKeyABEIVBSHHHLARV-UHFFFAOYSA-N
XLogP5.64
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.43
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]propanoate
CID 146593714
2-methyl-3-[4-(trifluoromethyl)phenoxy]butanoic acid
CID 146593687
4-[[4-(trifluoromethyl)phenyl]methoxy]benzoic acid
CID 43214876
3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]propanoic acid
CID 146593712
1-tert-butyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzene
CID 171509643
2-methylsulfonyl-4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]butanamide
CID 66578110
2-[4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]ethanamine
CID 105348964
1-tert-butyl-4-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]benzene
CID 69208043
tert-butyl N-methyl-N-[2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]carbamate
CID 11718487
methyl 2,2-dimethyl-4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]butanoate
CID 146593777
1-hydroxy-2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethanesulfonic acid
CID 13340075
methyl 2,3-dimethyl-4-[4-(trifluoromethyl)phenoxy]butanoate
CID 146593964

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-methyl-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]butanoate?
The IUPAC name of propan-2-yl 2-methyl-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]butanoate (CID 146594133) is propan-2-yl 2-methyl-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]butanoate.
What is the SMILES notation for propan-2-yl 2-methyl-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]butanoate?
The canonical SMILES for propan-2-yl 2-methyl-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]butanoate is CC(C)OC(=O)C(C)C(C)Oc1ccc(OCc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of propan-2-yl 2-methyl-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]butanoate?
The InChIKey is ABEIVBSHHHLARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3O4/c1-14(2)28-21(26)15(3)16(4)29-20-11-9-19(10-12-20)27-13-17-5-7-18(8-6-17)22(23,24)25/h5-12,14-16H,13H2,1-4H3.
What are the key properties of propan-2-yl 2-methyl-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]butanoate?
propan-2-yl 2-methyl-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]butanoate has a molecular weight of 410.43 g/mol, XLogP of 5.64, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-methyl-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]butanoate is sourced from PubChem (CID 146594133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).