methyl 5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoate

C14H17FO6 — CID 171897931

IUPACmethyl 5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoate
SMILESCCOC(=O)CC(O)C(O)c1ccc(F)c(C(=O)OC)c1
InChIInChI=1S/C14H17FO6/c1-3-21-12(17)7-11(16)13(18)8-4-5-10(15)9(6-8)14(19)20-2/h4-6,11,13,16,18H,3,7H2,1-2H3
InChIKeyAPNBCGJUAKJUQQ-UHFFFAOYSA-N
MW300.28 g/mol
LogP0.96
Rot. Bonds6

About methyl 5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoate

methyl 5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoate (PubChem CID 171897931) has the molecular formula C14H17FO6 and a molecular weight of 300.28 g/mol. Its IUPAC name is methyl 5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoate
PubChem CID171897931
Molecular FormulaC14H17FO6
Molecular Weight300.28 g/mol
Exact Mass300.10
IUPAC Namemethyl 5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoate
SMILESCCOC(=O)CC(O)C(O)c1ccc(F)c(C(=O)OC)c1
InChIInChI=1S/C14H17FO6/c1-3-21-12(17)7-11(16)13(18)8-4-5-10(15)9(6-8)14(19)20-2/h4-6,11,13,16,18H,3,7H2,1-2H3
InChIKeyAPNBCGJUAKJUQQ-UHFFFAOYSA-N
XLogP0.96
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoic acid
CID 171897642
ethyl 4-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate
CID 171897902
ethyl 4-(4-bromo-3-fluorophenyl)-3,4-dihydroxybutanoate
CID 171898467
methyl 5-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2-hydroxybenzoate
CID 171896189
ethyl 4-(3,5-difluorophenyl)-3,4-dihydroxybutanoate
CID 171896963
4-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-methylbenzoic acid
CID 171897684
ethyl 4-(3,4-difluorophenyl)-4-hydroxy-3-methylbutanoate
CID 146576795
methyl 5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-fluorobenzoate
CID 171885390
ethyl 3,4-dihydroxy-4-(4-hydroxyphenyl)butanoate
CID 171896820
ethyl 4-[5-(aminomethyl)-2-fluorophenyl]-3,4-dihydroxybutanoate
CID 171897404
5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-nitrobenzoic acid
CID 171898295
methyl 4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2,6-difluorobenzoate
CID 171896454

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoate?
The IUPAC name of methyl 5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoate (CID 171897931) is methyl 5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoate.
What is the SMILES notation for methyl 5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoate?
The canonical SMILES for methyl 5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoate is CCOC(=O)CC(O)C(O)c1ccc(F)c(C(=O)OC)c1.
What is the InChIKey of methyl 5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoate?
The InChIKey is APNBCGJUAKJUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO6/c1-3-21-12(17)7-11(16)13(18)8-4-5-10(15)9(6-8)14(19)20-2/h4-6,11,13,16,18H,3,7H2,1-2H3.
What are the key properties of methyl 5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoate?
methyl 5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoate has a molecular weight of 300.28 g/mol, XLogP of 0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-2-fluorobenzoate is sourced from PubChem (CID 171897931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).