2-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2,2,2-trifluoroacetyl)oxyphenyl]ethoxy]acetic acid

C17H19F3O7 — CID 70041682

IUPAC2-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2,2,2-trifluoroacetyl)oxyphenyl]ethoxy]acetic acid
SMILESCC(C)(C)OC(=O)c1ccc(OC(=O)C(F)(F)F)c(CCOCC(=O)O)c1
InChIInChI=1S/C17H19F3O7/c1-16(2,3)27-14(23)11-4-5-12(26-15(24)17(18,19)20)10(8-11)6-7-25-9-13(21)22/h4-5,8H,6-7,9H2,1-3H3,(H,21,22)
InChIKeyRIYGNZPRBGPOHK-UHFFFAOYSA-N
MW392.33 g/mol
LogP2.75
Rot. Bonds7

About 2-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2,2,2-trifluoroacetyl)oxyphenyl]ethoxy]acetic acid

2-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2,2,2-trifluoroacetyl)oxyphenyl]ethoxy]acetic acid (PubChem CID 70041682) has the molecular formula C17H19F3O7 and a molecular weight of 392.33 g/mol. Its IUPAC name is 2-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2,2,2-trifluoroacetyl)oxyphenyl]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2,2,2-trifluoroacetyl)oxyphenyl]ethoxy]acetic acid
PubChem CID70041682
Molecular FormulaC17H19F3O7
Molecular Weight392.33 g/mol
Exact Mass392.11
IUPAC Name2-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2,2,2-trifluoroacetyl)oxyphenyl]ethoxy]acetic acid
SMILESCC(C)(C)OC(=O)c1ccc(OC(=O)C(F)(F)F)c(CCOCC(=O)O)c1
InChIInChI=1S/C17H19F3O7/c1-16(2,3)27-14(23)11-4-5-12(26-15(24)17(18,19)20)10(8-11)6-7-25-9-13(21)22/h4-5,8H,6-7,9H2,1-3H3,(H,21,22)
InChIKeyRIYGNZPRBGPOHK-UHFFFAOYSA-N
XLogP2.75
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.33
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-fluoro-3-[2-(2,2,2-trifluoroethylamino)ethyl]benzoate
CID 139824302
tert-butyl 4-(2-bromoethyl)-3-methoxybenzoate
CID 70352106
tert-butyl 4-bromo-3-[(2-methylpropan-2-yl)oxymethyl]benzoate
CID 138756988
6-[(2-methylpropan-2-yl)oxycarbonyl]naphthalene-2-carboxylic acid
CID 23021695
1,1-difluoro-2-[2-iodo-5-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2-oxoethanesulfonate
CID 176755594
4-methoxy-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid
CID 159878985
tert-butyl 4-amino-3-(2,2,2-trifluoroethylamino)benzoate
CID 176905565
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
tert-butyl 4-(2,2-dimethylbutanoyloxy)benzoate
CID 20771677
tert-butyl 3-bromo-4-(trifluoromethyl)benzoate
CID 155289042
tert-butyl 4-[(2-methylpropan-2-yl)oxy]-3-nitrobenzoate
CID 118992982
ditert-butyl 2-methylbenzene-1,4-dicarboxylate
CID 175662987

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2,2,2-trifluoroacetyl)oxyphenyl]ethoxy]acetic acid?
The IUPAC name of 2-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2,2,2-trifluoroacetyl)oxyphenyl]ethoxy]acetic acid (CID 70041682) is 2-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2,2,2-trifluoroacetyl)oxyphenyl]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2,2,2-trifluoroacetyl)oxyphenyl]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2,2,2-trifluoroacetyl)oxyphenyl]ethoxy]acetic acid is CC(C)(C)OC(=O)c1ccc(OC(=O)C(F)(F)F)c(CCOCC(=O)O)c1.
What is the InChIKey of 2-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2,2,2-trifluoroacetyl)oxyphenyl]ethoxy]acetic acid?
The InChIKey is RIYGNZPRBGPOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3O7/c1-16(2,3)27-14(23)11-4-5-12(26-15(24)17(18,19)20)10(8-11)6-7-25-9-13(21)22/h4-5,8H,6-7,9H2,1-3H3,(H,21,22).
What are the key properties of 2-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2,2,2-trifluoroacetyl)oxyphenyl]ethoxy]acetic acid?
2-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2,2,2-trifluoroacetyl)oxyphenyl]ethoxy]acetic acid has a molecular weight of 392.33 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2,2,2-trifluoroacetyl)oxyphenyl]ethoxy]acetic acid is sourced from PubChem (CID 70041682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).