tert-butyl 2-[2-(1-fluoroethoxy)-5-formylphenoxy]acetate;hydrate

C15H21FO6 — CID 143753517

IUPACtert-butyl 2-[2-(1-fluoroethoxy)-5-formylphenoxy]acetate;hydrate
SMILESCC(F)Oc1ccc(C=O)cc1OCC(=O)OC(C)(C)C.O
InChIInChI=1S/C15H19FO5.H2O/c1-10(16)20-12-6-5-11(8-17)7-13(12)19-9-14(18)21-15(2,3)4;/h5-8,10H,9H2,1-4H3;1H2
InChIKeyMGKOHPFYZKLAMA-UHFFFAOYSA-N
MW316.32 g/mol
LogP2.09
Rot. Bonds6

About tert-butyl 2-[2-(1-fluoroethoxy)-5-formylphenoxy]acetate;hydrate

tert-butyl 2-[2-(1-fluoroethoxy)-5-formylphenoxy]acetate;hydrate (PubChem CID 143753517) has the molecular formula C15H21FO6 and a molecular weight of 316.32 g/mol. Its IUPAC name is tert-butyl 2-[2-(1-fluoroethoxy)-5-formylphenoxy]acetate;hydrate.

Molecular Properties

Compound Nametert-butyl 2-[2-(1-fluoroethoxy)-5-formylphenoxy]acetate;hydrate
PubChem CID143753517
Molecular FormulaC15H21FO6
Molecular Weight316.32 g/mol
Exact Mass316.13
IUPAC Nametert-butyl 2-[2-(1-fluoroethoxy)-5-formylphenoxy]acetate;hydrate
SMILESCC(F)Oc1ccc(C=O)cc1OCC(=O)OC(C)(C)C.O
InChIInChI=1S/C15H19FO5.H2O/c1-10(16)20-12-6-5-11(8-17)7-13(12)19-9-14(18)21-15(2,3)4;/h5-8,10H,9H2,1-4H3;1H2
InChIKeyMGKOHPFYZKLAMA-UHFFFAOYSA-N
XLogP2.09
TPSA93.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[4-formyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenoxy]acetate
CID 19085805
tert-butyl 2-(5-formyl-2-methoxyphenoxy)acetate
CID 171130082
tert-butyl 2-(4-formylphenoxy)acetate
CID 639902
tert-butyl 2-(4-chloro-2-formylphenoxy)acetate
CID 51357407
4-(difluoromethoxy)-3-(2,2,2-trifluoroethoxy)benzaldehyde
CID 19705430
methyl 2-(4-formyl-2-methoxyphenoxy)acetate
CID 882523
methyl 2-[4-formyl-2-(trifluoromethyl)phenoxy]acetate
CID 63320737
tert-butyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 165486704
methyl 2-(2-fluoro-5-formylphenoxy)acetate
CID 168890908
tert-butyl 2-[2-formyl-5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenoxy]acetate
CID 142470364
ethyl 2-(4-formyl-2-methoxyphenoxy)acetate
CID 968872
4-(difluoromethoxy)-3-propan-2-yloxybenzaldehyde
CID 21187955

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(1-fluoroethoxy)-5-formylphenoxy]acetate;hydrate?
The IUPAC name of tert-butyl 2-[2-(1-fluoroethoxy)-5-formylphenoxy]acetate;hydrate (CID 143753517) is tert-butyl 2-[2-(1-fluoroethoxy)-5-formylphenoxy]acetate;hydrate.
What is the SMILES notation for tert-butyl 2-[2-(1-fluoroethoxy)-5-formylphenoxy]acetate;hydrate?
The canonical SMILES for tert-butyl 2-[2-(1-fluoroethoxy)-5-formylphenoxy]acetate;hydrate is CC(F)Oc1ccc(C=O)cc1OCC(=O)OC(C)(C)C.O.
What is the InChIKey of tert-butyl 2-[2-(1-fluoroethoxy)-5-formylphenoxy]acetate;hydrate?
The InChIKey is MGKOHPFYZKLAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FO5.H2O/c1-10(16)20-12-6-5-11(8-17)7-13(12)19-9-14(18)21-15(2,3)4;/h5-8,10H,9H2,1-4H3;1H2.
What are the key properties of tert-butyl 2-[2-(1-fluoroethoxy)-5-formylphenoxy]acetate;hydrate?
tert-butyl 2-[2-(1-fluoroethoxy)-5-formylphenoxy]acetate;hydrate has a molecular weight of 316.32 g/mol, XLogP of 2.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(1-fluoroethoxy)-5-formylphenoxy]acetate;hydrate is sourced from PubChem (CID 143753517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).