methyl 2-[2,3,5,6-tetrafluoro-4-[4-(hydroxymethyl)phenyl]phenyl]acetate

C16H12F4O3 — CID 88583052

IUPACmethyl 2-[2,3,5,6-tetrafluoro-4-[4-(hydroxymethyl)phenyl]phenyl]acetate
SMILESCOC(=O)Cc1c(F)c(F)c(-c2ccc(CO)cc2)c(F)c1F
InChIInChI=1S/C16H12F4O3/c1-23-11(22)6-10-13(17)15(19)12(16(20)14(10)18)9-4-2-8(7-21)3-5-9/h2-5,21H,6-7H2,1H3
InChIKeyYTJLRNORFHWWNY-UHFFFAOYSA-N
MW328.26 g/mol
LogP3.12
Rot. Bonds4

About methyl 2-[2,3,5,6-tetrafluoro-4-[4-(hydroxymethyl)phenyl]phenyl]acetate

methyl 2-[2,3,5,6-tetrafluoro-4-[4-(hydroxymethyl)phenyl]phenyl]acetate (PubChem CID 88583052) has the molecular formula C16H12F4O3 and a molecular weight of 328.26 g/mol. Its IUPAC name is methyl 2-[2,3,5,6-tetrafluoro-4-[4-(hydroxymethyl)phenyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2,3,5,6-tetrafluoro-4-[4-(hydroxymethyl)phenyl]phenyl]acetate
PubChem CID88583052
Molecular FormulaC16H12F4O3
Molecular Weight328.26 g/mol
Exact Mass328.07
IUPAC Namemethyl 2-[2,3,5,6-tetrafluoro-4-[4-(hydroxymethyl)phenyl]phenyl]acetate
SMILESCOC(=O)Cc1c(F)c(F)c(-c2ccc(CO)cc2)c(F)c1F
InChIInChI=1S/C16H12F4O3/c1-23-11(22)6-10-13(17)15(19)12(16(20)14(10)18)9-4-2-8(7-21)3-5-9/h2-5,21H,6-7H2,1H3
InChIKeyYTJLRNORFHWWNY-UHFFFAOYSA-N
XLogP3.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.26
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-[4-(hydroxymethyl)phenyl]-1,5-dimethylpyrazol-3-yl]acetate
CID 166385528
methyl 2-(2-fluoro-3,6-dimethylphenyl)acetate
CID 130870256
methyl 2-[4-(2,4,6-trimethylphenyl)phenyl]acetate
CID 143366295
methyl 2-[4-(4-ethylphenyl)phenyl]acetate
CID 20610301
methyl 2-[4-(4-hydroxyphenyl)phenyl]acetate
CID 86088038
methyl 2-(3-bromo-2,5,6-trifluorophenyl)acetate
CID 131522838
methyl 2-(2,4,6-trifluorophenyl)acetate
CID 66608247
methyl 2-(3-bromo-2-fluoro-6-hydroxyphenyl)acetate
CID 131117804
methyl 2-[2-(chloromethyl)-3,6-difluorophenyl]acetate
CID 171019323
methyl 2-[4-(5-fluoro-2-pyridinyl)phenyl]acetate
CID 86637794
methyl 2-(4-methylsulfanylphenyl)acetate
CID 12067662
methyl 3-[4-(4-fluorophenyl)phenyl]propanoate
CID 67181950

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2,3,5,6-tetrafluoro-4-[4-(hydroxymethyl)phenyl]phenyl]acetate?
The IUPAC name of methyl 2-[2,3,5,6-tetrafluoro-4-[4-(hydroxymethyl)phenyl]phenyl]acetate (CID 88583052) is methyl 2-[2,3,5,6-tetrafluoro-4-[4-(hydroxymethyl)phenyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[2,3,5,6-tetrafluoro-4-[4-(hydroxymethyl)phenyl]phenyl]acetate?
The canonical SMILES for methyl 2-[2,3,5,6-tetrafluoro-4-[4-(hydroxymethyl)phenyl]phenyl]acetate is COC(=O)Cc1c(F)c(F)c(-c2ccc(CO)cc2)c(F)c1F.
What is the InChIKey of methyl 2-[2,3,5,6-tetrafluoro-4-[4-(hydroxymethyl)phenyl]phenyl]acetate?
The InChIKey is YTJLRNORFHWWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F4O3/c1-23-11(22)6-10-13(17)15(19)12(16(20)14(10)18)9-4-2-8(7-21)3-5-9/h2-5,21H,6-7H2,1H3.
What are the key properties of methyl 2-[2,3,5,6-tetrafluoro-4-[4-(hydroxymethyl)phenyl]phenyl]acetate?
methyl 2-[2,3,5,6-tetrafluoro-4-[4-(hydroxymethyl)phenyl]phenyl]acetate has a molecular weight of 328.26 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2,3,5,6-tetrafluoro-4-[4-(hydroxymethyl)phenyl]phenyl]acetate is sourced from PubChem (CID 88583052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).