propyl 3,3-difluoro-2-hydroxy-3-(4-methoxyphenyl)propanoate

C13H16F2O4 — CID 135175435

IUPACpropyl 3,3-difluoro-2-hydroxy-3-(4-methoxyphenyl)propanoate
SMILESCCCOC(=O)C(O)C(F)(F)c1ccc(OC)cc1
InChIInChI=1S/C13H16F2O4/c1-3-8-19-12(17)11(16)13(14,15)9-4-6-10(18-2)7-5-9/h4-7,11,16H,3,8H2,1-2H3
InChIKeyXAGHYHPPSVMWOH-UHFFFAOYSA-N
MW274.26 g/mol
LogP2.10
Rot. Bonds6

About propyl 3,3-difluoro-2-hydroxy-3-(4-methoxyphenyl)propanoate

propyl 3,3-difluoro-2-hydroxy-3-(4-methoxyphenyl)propanoate (PubChem CID 135175435) has the molecular formula C13H16F2O4 and a molecular weight of 274.26 g/mol. Its IUPAC name is propyl 3,3-difluoro-2-hydroxy-3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Namepropyl 3,3-difluoro-2-hydroxy-3-(4-methoxyphenyl)propanoate
PubChem CID135175435
Molecular FormulaC13H16F2O4
Molecular Weight274.26 g/mol
Exact Mass274.10
IUPAC Namepropyl 3,3-difluoro-2-hydroxy-3-(4-methoxyphenyl)propanoate
SMILESCCCOC(=O)C(O)C(F)(F)c1ccc(OC)cc1
InChIInChI=1S/C13H16F2O4/c1-3-8-19-12(17)11(16)13(14,15)9-4-6-10(18-2)7-5-9/h4-7,11,16H,3,8H2,1-2H3
InChIKeyXAGHYHPPSVMWOH-UHFFFAOYSA-N
XLogP2.10
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.26
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

propyl (2R)-2-amino-2-(4-methoxyphenyl)acetate
CID 163303603
2-amino-3,3-difluoro-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 44717264
2,2-difluoro-2-(4-methoxyphenyl)acetamide
CID 115022146
propyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 102378352
2-[4-[4-(3-ethoxy-1,1-difluoro-2,3-dioxopropyl)phenoxy]phenyl]ethyl 3,3-difluoro-2-hydroxy-3-(4-phenoxyphenyl)propanoate
CID 135175668
ethyl 2,2-difluoro-2-[4-(4-methoxyphenyl)phenyl]acetate
CID 46220012
diethyl 2-methylpropanedioate;1,4-dimethoxybenzene
CID 174542706
ethyl 2,2-difluoro-3-hydroxy-3-(4-methoxyphenyl)butanoate
CID 10945637
(4R)-4-(4-methoxyphenyl)-4-methylheptan-3-one
CID 139795849
2,2-difluoro-N-(3-hydroxypentyl)-2-(4-methoxyphenyl)acetamide
CID 109478693
butyl (2R)-2-[4-(trifluoromethyl)phenoxy]propanoate
CID 102301970
(4S)-5,5,5-trifluoro-4-(4-methoxyphenyl)pentan-2-one
CID 125476618

Frequently Asked Questions

What is the IUPAC name of propyl 3,3-difluoro-2-hydroxy-3-(4-methoxyphenyl)propanoate?
The IUPAC name of propyl 3,3-difluoro-2-hydroxy-3-(4-methoxyphenyl)propanoate (CID 135175435) is propyl 3,3-difluoro-2-hydroxy-3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for propyl 3,3-difluoro-2-hydroxy-3-(4-methoxyphenyl)propanoate?
The canonical SMILES for propyl 3,3-difluoro-2-hydroxy-3-(4-methoxyphenyl)propanoate is CCCOC(=O)C(O)C(F)(F)c1ccc(OC)cc1.
What is the InChIKey of propyl 3,3-difluoro-2-hydroxy-3-(4-methoxyphenyl)propanoate?
The InChIKey is XAGHYHPPSVMWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O4/c1-3-8-19-12(17)11(16)13(14,15)9-4-6-10(18-2)7-5-9/h4-7,11,16H,3,8H2,1-2H3.
What are the key properties of propyl 3,3-difluoro-2-hydroxy-3-(4-methoxyphenyl)propanoate?
propyl 3,3-difluoro-2-hydroxy-3-(4-methoxyphenyl)propanoate has a molecular weight of 274.26 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3,3-difluoro-2-hydroxy-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 135175435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).