methyl 3-(4-chloro-1,2-dihydroxybutyl)-4-fluorobenzoate

C12H14ClFO4 — CID 171894350

IUPACmethyl 3-(4-chloro-1,2-dihydroxybutyl)-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(C(O)C(O)CCCl)c1
InChIInChI=1S/C12H14ClFO4/c1-18-12(17)7-2-3-9(14)8(6-7)11(16)10(15)4-5-13/h2-3,6,10-11,15-16H,4-5H2,1H3
InChIKeyXNQUHGMWZKCYPK-UHFFFAOYSA-N
MW276.69 g/mol
LogP1.64
Rot. Bonds5

About methyl 3-(4-chloro-1,2-dihydroxybutyl)-4-fluorobenzoate

methyl 3-(4-chloro-1,2-dihydroxybutyl)-4-fluorobenzoate (PubChem CID 171894350) has the molecular formula C12H14ClFO4 and a molecular weight of 276.69 g/mol. Its IUPAC name is methyl 3-(4-chloro-1,2-dihydroxybutyl)-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-(4-chloro-1,2-dihydroxybutyl)-4-fluorobenzoate
PubChem CID171894350
Molecular FormulaC12H14ClFO4
Molecular Weight276.69 g/mol
Exact Mass276.06
IUPAC Namemethyl 3-(4-chloro-1,2-dihydroxybutyl)-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(C(O)C(O)CCCl)c1
InChIInChI=1S/C12H14ClFO4/c1-18-12(17)7-2-3-9(14)8(6-7)11(16)10(15)4-5-13/h2-3,6,10-11,15-16H,4-5H2,1H3
InChIKeyXNQUHGMWZKCYPK-UHFFFAOYSA-N
XLogP1.64
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.69
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(4-amino-1,2-dihydroxybutyl)-4-fluorobenzoate
CID 171881807
3-(2-fluoro-4-methoxycarbonylphenyl)-2,3-dihydroxypropanoic acid
CID 170824508
methyl 3-(3-chloro-1,2-dihydroxypropyl)-4-hydroxybenzoate
CID 171862640
methyl 6-(4-chloro-1,2-dihydroxybutyl)pyridine-3-carboxylate
CID 171894263
methyl 3-amino-4-(4-amino-1,2-dihydroxybutyl)benzoate
CID 171881934
3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-fluorobenzoic acid
CID 171895857
methyl 3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-4-fluorobenzoate
CID 170834723
3-(4-chloro-1,2-dihydroxybutyl)-4-methylbenzoic acid
CID 171894105
methyl 4-(4-bromo-1,2-dihydroxybutyl)-3-hydroxybenzoate
CID 171893160
methyl 3-fluoro-4-(2-hydroxypropyl)benzoate
CID 117302793
4-(4-chloro-1,2-dihydroxybutyl)-2,5-difluorobenzoic acid
CID 171894377
1-[3-(3-amino-1,2-dihydroxypropyl)-4-fluorophenyl]ethanone
CID 170828348

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chloro-1,2-dihydroxybutyl)-4-fluorobenzoate?
The IUPAC name of methyl 3-(4-chloro-1,2-dihydroxybutyl)-4-fluorobenzoate (CID 171894350) is methyl 3-(4-chloro-1,2-dihydroxybutyl)-4-fluorobenzoate.
What is the SMILES notation for methyl 3-(4-chloro-1,2-dihydroxybutyl)-4-fluorobenzoate?
The canonical SMILES for methyl 3-(4-chloro-1,2-dihydroxybutyl)-4-fluorobenzoate is COC(=O)c1ccc(F)c(C(O)C(O)CCCl)c1.
What is the InChIKey of methyl 3-(4-chloro-1,2-dihydroxybutyl)-4-fluorobenzoate?
The InChIKey is XNQUHGMWZKCYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO4/c1-18-12(17)7-2-3-9(14)8(6-7)11(16)10(15)4-5-13/h2-3,6,10-11,15-16H,4-5H2,1H3.
What are the key properties of methyl 3-(4-chloro-1,2-dihydroxybutyl)-4-fluorobenzoate?
methyl 3-(4-chloro-1,2-dihydroxybutyl)-4-fluorobenzoate has a molecular weight of 276.69 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chloro-1,2-dihydroxybutyl)-4-fluorobenzoate is sourced from PubChem (CID 171894350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).