methyl 3-(4-fluorophenyl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylate

C14H15FO5 — CID 75303704

IUPACmethyl 3-(4-fluorophenyl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylate
SMILESCOC(=O)C1(O)C=C(c2ccc(F)cc2)C(O)C(O)C1
InChIInChI=1S/C14H15FO5/c1-20-13(18)14(19)6-10(12(17)11(16)7-14)8-2-4-9(15)5-3-8/h2-6,11-12,16-17,19H,7H2,1H3
InChIKeyOWBIULUZKNWCGM-UHFFFAOYSA-N
MW282.27 g/mol
LogP0.24
Rot. Bonds2

About methyl 3-(4-fluorophenyl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylate

methyl 3-(4-fluorophenyl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylate (PubChem CID 75303704) has the molecular formula C14H15FO5 and a molecular weight of 282.27 g/mol. Its IUPAC name is methyl 3-(4-fluorophenyl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-fluorophenyl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylate
PubChem CID75303704
Molecular FormulaC14H15FO5
Molecular Weight282.27 g/mol
Exact Mass282.09
IUPAC Namemethyl 3-(4-fluorophenyl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylate
SMILESCOC(=O)C1(O)C=C(c2ccc(F)cc2)C(O)C(O)C1
InChIInChI=1S/C14H15FO5/c1-20-13(18)14(19)6-10(12(17)11(16)7-14)8-2-4-9(15)5-3-8/h2-6,11-12,16-17,19H,7H2,1H3
InChIKeyOWBIULUZKNWCGM-UHFFFAOYSA-N
XLogP0.24
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-fluorophenyl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl 3-(4-fluorophenyl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylate (CID 75303704) is methyl 3-(4-fluorophenyl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl 3-(4-fluorophenyl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl 3-(4-fluorophenyl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylate is COC(=O)C1(O)C=C(c2ccc(F)cc2)C(O)C(O)C1.
What is the InChIKey of methyl 3-(4-fluorophenyl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylate?
The InChIKey is OWBIULUZKNWCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FO5/c1-20-13(18)14(19)6-10(12(17)11(16)7-14)8-2-4-9(15)5-3-8/h2-6,11-12,16-17,19H,7H2,1H3.
What are the key properties of methyl 3-(4-fluorophenyl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylate?
methyl 3-(4-fluorophenyl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylate has a molecular weight of 282.27 g/mol, XLogP of 0.24, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-fluorophenyl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 75303704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).