methyl 2-(4,4-difluorocyclohexa-1,5-dien-1-yl)-2-hydroxy-2-phenylacetate

C15H14F2O3 — CID 161334756

IUPACmethyl 2-(4,4-difluorocyclohexa-1,5-dien-1-yl)-2-hydroxy-2-phenylacetate
SMILESCOC(=O)C(O)(C1=CCC(F)(F)C=C1)c1ccccc1
InChIInChI=1S/C15H14F2O3/c1-20-13(18)15(19,11-5-3-2-4-6-11)12-7-9-14(16,17)10-8-12/h2-9,19H,10H2,1H3
InChIKeyVLWNHGFMZDTNHF-UHFFFAOYSA-N
MW280.27 g/mol
LogP2.57
Rot. Bonds3

About methyl 2-(4,4-difluorocyclohexa-1,5-dien-1-yl)-2-hydroxy-2-phenylacetate

methyl 2-(4,4-difluorocyclohexa-1,5-dien-1-yl)-2-hydroxy-2-phenylacetate (PubChem CID 161334756) has the molecular formula C15H14F2O3 and a molecular weight of 280.27 g/mol. Its IUPAC name is methyl 2-(4,4-difluorocyclohexa-1,5-dien-1-yl)-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-(4,4-difluorocyclohexa-1,5-dien-1-yl)-2-hydroxy-2-phenylacetate
PubChem CID161334756
Molecular FormulaC15H14F2O3
Molecular Weight280.27 g/mol
Exact Mass280.09
IUPAC Namemethyl 2-(4,4-difluorocyclohexa-1,5-dien-1-yl)-2-hydroxy-2-phenylacetate
SMILESCOC(=O)C(O)(C1=CCC(F)(F)C=C1)c1ccccc1
InChIInChI=1S/C15H14F2O3/c1-20-13(18)15(19,11-5-3-2-4-6-11)12-7-9-14(16,17)10-8-12/h2-9,19H,10H2,1H3
InChIKeyVLWNHGFMZDTNHF-UHFFFAOYSA-N
XLogP2.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Mandelic Acid
CID 1292
Benzilic acid
CID 6463
(S)-mandelic acid
CID 439616
(-)-Mandelic acid
CID 11914
Ethyl mandelate
CID 13050
Methoxyphenylacetic acid
CID 107202
(+-)-Cyclohexylphenylglycolic acid
CID 97700
Atrolactic acid
CID 1303
Methyl benzilate
CID 66159
(S)-Atrolactic acid
CID 445144
(+-)-Methyl mandelate
CID 78066
Ethoxydiphenylacetic acid
CID 24119

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4,4-difluorocyclohexa-1,5-dien-1-yl)-2-hydroxy-2-phenylacetate?
The IUPAC name of methyl 2-(4,4-difluorocyclohexa-1,5-dien-1-yl)-2-hydroxy-2-phenylacetate (CID 161334756) is methyl 2-(4,4-difluorocyclohexa-1,5-dien-1-yl)-2-hydroxy-2-phenylacetate.
What is the SMILES notation for methyl 2-(4,4-difluorocyclohexa-1,5-dien-1-yl)-2-hydroxy-2-phenylacetate?
The canonical SMILES for methyl 2-(4,4-difluorocyclohexa-1,5-dien-1-yl)-2-hydroxy-2-phenylacetate is COC(=O)C(O)(C1=CCC(F)(F)C=C1)c1ccccc1.
What is the InChIKey of methyl 2-(4,4-difluorocyclohexa-1,5-dien-1-yl)-2-hydroxy-2-phenylacetate?
The InChIKey is VLWNHGFMZDTNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2O3/c1-20-13(18)15(19,11-5-3-2-4-6-11)12-7-9-14(16,17)10-8-12/h2-9,19H,10H2,1H3.
What are the key properties of methyl 2-(4,4-difluorocyclohexa-1,5-dien-1-yl)-2-hydroxy-2-phenylacetate?
methyl 2-(4,4-difluorocyclohexa-1,5-dien-1-yl)-2-hydroxy-2-phenylacetate has a molecular weight of 280.27 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4,4-difluorocyclohexa-1,5-dien-1-yl)-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 161334756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).