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

C20H21F3O4 — CID 146593714

IUPACpropan-2-yl 3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]propanoate
SMILESCC(C)OC(=O)CCOc1ccc(OCc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H21F3O4/c1-14(2)27-19(24)11-12-25-17-7-9-18(10-8-17)26-13-15-3-5-16(6-4-15)20(21,22)23/h3-10,14H,11-13H2,1-2H3
InChIKeyHBUYWUQKUCPDTC-UHFFFAOYSA-N
MW382.38 g/mol
LogP5.00
Rot. Bonds8

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

propan-2-yl 3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]propanoate (PubChem CID 146593714) has the molecular formula C20H21F3O4 and a molecular weight of 382.38 g/mol. Its IUPAC name is propan-2-yl 3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]propanoate
PubChem CID146593714
Molecular FormulaC20H21F3O4
Molecular Weight382.38 g/mol
Exact Mass382.14
IUPAC Namepropan-2-yl 3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]propanoate
SMILESCC(C)OC(=O)CCOc1ccc(OCc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H21F3O4/c1-14(2)27-19(24)11-12-25-17-7-9-18(10-8-17)26-13-15-3-5-16(6-4-15)20(21,22)23/h3-10,14H,11-13H2,1-2H3
InChIKeyHBUYWUQKUCPDTC-UHFFFAOYSA-N
XLogP5.00
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.38
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]propanoic acid
CID 146593712
propan-2-yl 2-methyl-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]butanoate
CID 146594133
4-[[4-(trifluoromethyl)phenyl]methoxy]benzoic acid
CID 43214876
1-tert-butyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzene
CID 171509643
methyl 2,2-dimethyl-4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]butanoate
CID 146593777
propan-2-yl 2-(4-phenylmethoxyphenyl)acetate
CID 82550165
tert-butyl N-methyl-N-[2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]carbamate
CID 11718487
1-tert-butyl-4-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]benzene
CID 69208043
2-methylsulfonyl-4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]butanamide
CID 66578110
1-hydroxy-2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethanesulfonic acid
CID 13340075
(4-chlorophenyl)methyl 3-(4-tert-butylphenoxy)propanoate
CID 2370573
2-methyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 117220530

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]propanoate?
The IUPAC name of propan-2-yl 3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]propanoate (CID 146593714) is propan-2-yl 3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]propanoate.
What is the SMILES notation for propan-2-yl 3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]propanoate?
The canonical SMILES for propan-2-yl 3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]propanoate is CC(C)OC(=O)CCOc1ccc(OCc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of propan-2-yl 3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]propanoate?
The InChIKey is HBUYWUQKUCPDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3O4/c1-14(2)27-19(24)11-12-25-17-7-9-18(10-8-17)26-13-15-3-5-16(6-4-15)20(21,22)23/h3-10,14H,11-13H2,1-2H3.
What are the key properties of propan-2-yl 3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]propanoate?
propan-2-yl 3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]propanoate has a molecular weight of 382.38 g/mol, XLogP of 5.00, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]propanoate is sourced from PubChem (CID 146593714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).