2-ethoxycarbonyl-6-fluorobenzoic acid;[3-fluoro-2-(hydroxymethyl)phenyl]methanol

C18H18F2O6 — CID 158805462

IUPAC2-ethoxycarbonyl-6-fluorobenzoic acid;[3-fluoro-2-(hydroxymethyl)phenyl]methanol
SMILESCCOC(=O)c1cccc(F)c1C(=O)O.OCc1cccc(F)c1CO
InChIInChI=1S/C10H9FO4.C8H9FO2/c1-2-15-10(14)6-4-3-5-7(11)8(6)9(12)13;9-8-3-1-2-6(4-10)7(8)5-11/h3-5H,2H2,1H3,(H,12,13);1-3,10-11H,4-5H2
InChIKeyIUADAGKGNUXRQB-UHFFFAOYSA-N
MW368.33 g/mol
LogP2.51
Rot. Bonds5

About 2-ethoxycarbonyl-6-fluorobenzoic acid;[3-fluoro-2-(hydroxymethyl)phenyl]methanol

2-ethoxycarbonyl-6-fluorobenzoic acid;[3-fluoro-2-(hydroxymethyl)phenyl]methanol (PubChem CID 158805462) has the molecular formula C18H18F2O6 and a molecular weight of 368.33 g/mol. Its IUPAC name is 2-ethoxycarbonyl-6-fluorobenzoic acid;[3-fluoro-2-(hydroxymethyl)phenyl]methanol.

Molecular Properties

Compound Name2-ethoxycarbonyl-6-fluorobenzoic acid;[3-fluoro-2-(hydroxymethyl)phenyl]methanol
PubChem CID158805462
Molecular FormulaC18H18F2O6
Molecular Weight368.33 g/mol
Exact Mass368.11
IUPAC Name2-ethoxycarbonyl-6-fluorobenzoic acid;[3-fluoro-2-(hydroxymethyl)phenyl]methanol
SMILESCCOC(=O)c1cccc(F)c1C(=O)O.OCc1cccc(F)c1CO
InChIInChI=1S/C10H9FO4.C8H9FO2/c1-2-15-10(14)6-4-3-5-7(11)8(6)9(12)13;9-8-3-1-2-6(4-10)7(8)5-11/h3-5H,2H2,1H3,(H,12,13);1-3,10-11H,4-5H2
InChIKeyIUADAGKGNUXRQB-UHFFFAOYSA-N
XLogP2.51
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.33
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(3-bromopropanoyl)-3-(hydroxymethyl)benzoate
CID 134642752
2-fluoro-6-(hydroxymethyl)benzoic acid
CID 46831349
ethyl 2,6-difluorobenzoate
CID 519631
ethyl 2,3-difluorobenzoate
CID 2761174
2-O-butyl 1-O-ethyl 3-fluorobenzene-1,2-dicarboxylate
CID 23502332
2-butyl-6-ethoxycarbonyl-3-fluorobenzoic acid
CID 69119792
2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 70018250
2-(2,2-dimethylpropyl)-6-ethoxycarbonyl-3-fluorobenzoic acid
CID 69124985
2-ethyl-3-(hydroxymethyl)benzoic acid
CID 141102852
ethyl 2-(difluoromethoxy)-3-fluorobenzoate
CID 170997086
ethyl 2-[(2,6-difluorophenyl)methylamino]benzoate
CID 43322204
2-(3-bromopropanoyl)-3-ethoxycarbonylbenzoic acid
CID 134640730

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-6-fluorobenzoic acid;[3-fluoro-2-(hydroxymethyl)phenyl]methanol?
The IUPAC name of 2-ethoxycarbonyl-6-fluorobenzoic acid;[3-fluoro-2-(hydroxymethyl)phenyl]methanol (CID 158805462) is 2-ethoxycarbonyl-6-fluorobenzoic acid;[3-fluoro-2-(hydroxymethyl)phenyl]methanol.
What is the SMILES notation for 2-ethoxycarbonyl-6-fluorobenzoic acid;[3-fluoro-2-(hydroxymethyl)phenyl]methanol?
The canonical SMILES for 2-ethoxycarbonyl-6-fluorobenzoic acid;[3-fluoro-2-(hydroxymethyl)phenyl]methanol is CCOC(=O)c1cccc(F)c1C(=O)O.OCc1cccc(F)c1CO.
What is the InChIKey of 2-ethoxycarbonyl-6-fluorobenzoic acid;[3-fluoro-2-(hydroxymethyl)phenyl]methanol?
The InChIKey is IUADAGKGNUXRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FO4.C8H9FO2/c1-2-15-10(14)6-4-3-5-7(11)8(6)9(12)13;9-8-3-1-2-6(4-10)7(8)5-11/h3-5H,2H2,1H3,(H,12,13);1-3,10-11H,4-5H2.
What are the key properties of 2-ethoxycarbonyl-6-fluorobenzoic acid;[3-fluoro-2-(hydroxymethyl)phenyl]methanol?
2-ethoxycarbonyl-6-fluorobenzoic acid;[3-fluoro-2-(hydroxymethyl)phenyl]methanol has a molecular weight of 368.33 g/mol, XLogP of 2.51, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-6-fluorobenzoic acid;[3-fluoro-2-(hydroxymethyl)phenyl]methanol is sourced from PubChem (CID 158805462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).