[4-(difluoromethoxy)-3-methoxyphenyl]methyl butanoate

C13H16F2O4 — CID 78805538

IUPAC[4-(difluoromethoxy)-3-methoxyphenyl]methyl butanoate
SMILESCCCC(=O)OCc1ccc(OC(F)F)c(OC)c1
InChIInChI=1S/C13H16F2O4/c1-3-4-12(16)18-8-9-5-6-10(19-13(14)15)11(7-9)17-2/h5-7,13H,3-4,8H2,1-2H3
InChIKeyIRVUTKYPGYCVMI-UHFFFAOYSA-N
MW274.26 g/mol
LogP3.14
Rot. Bonds7

About [4-(difluoromethoxy)-3-methoxyphenyl]methyl butanoate

[4-(difluoromethoxy)-3-methoxyphenyl]methyl butanoate (PubChem CID 78805538) has the molecular formula C13H16F2O4 and a molecular weight of 274.26 g/mol. Its IUPAC name is [4-(difluoromethoxy)-3-methoxyphenyl]methyl butanoate.

Molecular Properties

Compound Name[4-(difluoromethoxy)-3-methoxyphenyl]methyl butanoate
PubChem CID78805538
Molecular FormulaC13H16F2O4
Molecular Weight274.26 g/mol
Exact Mass274.10
IUPAC Name[4-(difluoromethoxy)-3-methoxyphenyl]methyl butanoate
SMILESCCCC(=O)OCc1ccc(OC(F)F)c(OC)c1
InChIInChI=1S/C13H16F2O4/c1-3-4-12(16)18-8-9-5-6-10(19-13(14)15)11(7-9)17-2/h5-7,13H,3-4,8H2,1-2H3
InChIKeyIRVUTKYPGYCVMI-UHFFFAOYSA-N
XLogP3.14
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.26
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-O-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 42115193
[4-(difluoromethoxy)-3-methoxyphenyl]methyl 3-(4-methylpyrazol-1-yl)propanoate
CID 60554501
[4-(difluoromethoxy)-3-methoxyphenyl]methyl 2-[(3,5-dimethylbenzoyl)amino]acetate
CID 30760216
[4-(difluoromethoxy)-3-methoxyphenyl]methyl 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate
CID 30785695
[4-(difluoromethoxy)-3-methoxyphenyl]methyl 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate
CID 27039259
(4-ethoxy-3-methoxyphenyl)methyl hexanoate
CID 78841902
2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-ethylamino]acetic acid
CID 61012005
[4-(difluoromethoxy)-3-methoxyphenyl]methyl 2-(4-fluorophenoxy)-2-methylpropanoate
CID 78805042
3-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]propanoic acid
CID 60648152
[4-(difluoromethoxy)-3-methoxyphenyl]methyl 2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetate
CID 43040385
(4-chlorophenyl)methyl 2-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]acetate
CID 7580674
[4-(difluoromethoxy)-3-methoxyphenyl]methyl 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 8700810

Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethoxy)-3-methoxyphenyl]methyl butanoate?
The IUPAC name of [4-(difluoromethoxy)-3-methoxyphenyl]methyl butanoate (CID 78805538) is [4-(difluoromethoxy)-3-methoxyphenyl]methyl butanoate.
What is the SMILES notation for [4-(difluoromethoxy)-3-methoxyphenyl]methyl butanoate?
The canonical SMILES for [4-(difluoromethoxy)-3-methoxyphenyl]methyl butanoate is CCCC(=O)OCc1ccc(OC(F)F)c(OC)c1.
What is the InChIKey of [4-(difluoromethoxy)-3-methoxyphenyl]methyl butanoate?
The InChIKey is IRVUTKYPGYCVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O4/c1-3-4-12(16)18-8-9-5-6-10(19-13(14)15)11(7-9)17-2/h5-7,13H,3-4,8H2,1-2H3.
What are the key properties of [4-(difluoromethoxy)-3-methoxyphenyl]methyl butanoate?
[4-(difluoromethoxy)-3-methoxyphenyl]methyl butanoate has a molecular weight of 274.26 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethoxy)-3-methoxyphenyl]methyl butanoate is sourced from PubChem (CID 78805538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).