[(2R)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl] 4-(4-acetyl-2-methoxyphenoxy)butanoate

C19H25F3O5 — CID 97059849

IUPAC[(2R)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl] 4-(4-acetyl-2-methoxyphenoxy)butanoate
SMILESCOc1cc(C(C)=O)ccc1OCCCC(=O)O[C@H](C(C)(C)C)C(F)(F)F
InChIInChI=1S/C19H25F3O5/c1-12(23)13-8-9-14(15(11-13)25-5)26-10-6-7-16(24)27-17(18(2,3)4)19(20,21)22/h8-9,11,17H,6-7,10H2,1-5H3/t17-/m1/s1
InChIKeyYSZIDLIGSYHRBK-QGZVFWFLSA-N
MW390.40 g/mol
LogP4.58
Rot. Bonds8

About [(2R)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl] 4-(4-acetyl-2-methoxyphenoxy)butanoate

[(2R)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl] 4-(4-acetyl-2-methoxyphenoxy)butanoate (PubChem CID 97059849) has the molecular formula C19H25F3O5 and a molecular weight of 390.40 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl] 4-(4-acetyl-2-methoxyphenoxy)butanoate.

Molecular Properties

Compound Name[(2R)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl] 4-(4-acetyl-2-methoxyphenoxy)butanoate
PubChem CID97059849
Molecular FormulaC19H25F3O5
Molecular Weight390.40 g/mol
Exact Mass390.17
IUPAC Name[(2R)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl] 4-(4-acetyl-2-methoxyphenoxy)butanoate
SMILESCOc1cc(C(C)=O)ccc1OCCCC(=O)O[C@H](C(C)(C)C)C(F)(F)F
InChIInChI=1S/C19H25F3O5/c1-12(23)13-8-9-14(15(11-13)25-5)26-10-6-7-16(24)27-17(18(2,3)4)19(20,21)22/h8-9,11,17H,6-7,10H2,1-5H3/t17-/m1/s1
InChIKeyYSZIDLIGSYHRBK-QGZVFWFLSA-N
XLogP4.58
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(4-acetyl-2-methoxyphenoxy)hexan-2-one
CID 62029689
1-[3-methoxy-4-(3-methoxypropoxy)phenyl]ethanone
CID 60778711
3-methoxy-4-(4-methoxy-4-oxobutoxy)benzoic acid
CID 43378064
1-[4-(2-bromo-3,3,3-trifluoropropoxy)-3-methoxyphenyl]ethanone
CID 64759126
1-[3-methoxy-4-(3-methylsulfonylpropoxy)phenyl]ethanone
CID 63191642
2-[4-(4-acetyl-2-methoxyphenoxy)butanoyl-methylamino]-2-methylpropanoic acid
CID 119199926
1-[3-methoxy-4-[4-(2,3,4,5,6-pentafluorophenoxy)butoxy]phenyl]ethanone
CID 91376507
6-(4-acetyl-2-methoxyphenoxy)-2,2-dimethylhexanenitrile
CID 106710593
4-(4-acetyl-2-methoxyphenoxy)-N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]butanamide
CID 55738513
3-[2-(4-acetyl-2-methoxyphenoxy)acetyl]oxypropyl 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 24677627
4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid
CID 15329160
4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid
CID 11132553

Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl] 4-(4-acetyl-2-methoxyphenoxy)butanoate?
The IUPAC name of [(2R)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl] 4-(4-acetyl-2-methoxyphenoxy)butanoate (CID 97059849) is [(2R)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl] 4-(4-acetyl-2-methoxyphenoxy)butanoate.
What is the SMILES notation for [(2R)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl] 4-(4-acetyl-2-methoxyphenoxy)butanoate?
The canonical SMILES for [(2R)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl] 4-(4-acetyl-2-methoxyphenoxy)butanoate is COc1cc(C(C)=O)ccc1OCCCC(=O)O[C@H](C(C)(C)C)C(F)(F)F.
What is the InChIKey of [(2R)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl] 4-(4-acetyl-2-methoxyphenoxy)butanoate?
The InChIKey is YSZIDLIGSYHRBK-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H25F3O5/c1-12(23)13-8-9-14(15(11-13)25-5)26-10-6-7-16(24)27-17(18(2,3)4)19(20,21)22/h8-9,11,17H,6-7,10H2,1-5H3/t17-/m1/s1.
What are the key properties of [(2R)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl] 4-(4-acetyl-2-methoxyphenoxy)butanoate?
[(2R)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl] 4-(4-acetyl-2-methoxyphenoxy)butanoate has a molecular weight of 390.40 g/mol, XLogP of 4.58, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl] 4-(4-acetyl-2-methoxyphenoxy)butanoate is sourced from PubChem (CID 97059849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).