(E)-3-(2,4-difluoro-6-hydroxyphenyl)prop-2-enoic acid

C9H6F2O3 — CID 119000976

IUPAC(E)-3-(2,4-difluoro-6-hydroxyphenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1c(O)cc(F)cc1F
InChIInChI=1S/C9H6F2O3/c10-5-3-7(11)6(8(12)4-5)1-2-9(13)14/h1-4,12H,(H,13,14)/b2-1+
InChIKeyJXUJCOITPXIBHZ-OWOJBTEDSA-N
MW200.14 g/mol
LogP1.77
Rot. Bonds2

About (E)-3-(2,4-difluoro-6-hydroxyphenyl)prop-2-enoic acid

(E)-3-(2,4-difluoro-6-hydroxyphenyl)prop-2-enoic acid (PubChem CID 119000976) has the molecular formula C9H6F2O3 and a molecular weight of 200.14 g/mol. Its IUPAC name is (E)-3-(2,4-difluoro-6-hydroxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2,4-difluoro-6-hydroxyphenyl)prop-2-enoic acid
PubChem CID119000976
Molecular FormulaC9H6F2O3
Molecular Weight200.14 g/mol
Exact Mass200.03
IUPAC Name(E)-3-(2,4-difluoro-6-hydroxyphenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1c(O)cc(F)cc1F
InChIInChI=1S/C9H6F2O3/c10-5-3-7(11)6(8(12)4-5)1-2-9(13)14/h1-4,12H,(H,13,14)/b2-1+
InChIKeyJXUJCOITPXIBHZ-OWOJBTEDSA-N
XLogP1.77
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.14
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(2,4-difluoro-6-hydroxyphenyl)prop-2-enoic acid
CID 53441822
3-(2,6-difluoro-4-hydroxyphenyl)prop-2-enoic acid
CID 169460440
3-(2,6-dihydroxy-4-methylphenyl)prop-2-enoic acid
CID 74315797
4-(2,4,6-trifluorophenyl)but-3-en-2-one
CID 172817881
(E)-3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoic acid
CID 23143267
(E)-3-(2,4-difluorophenyl)prop-2-enoic acid
CID 5374945
(E)-3-(2-bromo-3-fluoro-6-hydroxyphenyl)prop-2-enoic acid
CID 119002742
methyl (E)-3-(2,4,6-trifluorophenyl)prop-2-enoate
CID 102052525
3-(3,4,5-trihydroxyphenyl)prop-2-enoic acid
CID 159175185
(E)-3-(5-bromo-2-fluoro-4-hydroxyphenyl)prop-2-enoic acid
CID 131239834
3-(2,3,6-trihydroxyphenyl)prop-2-enoic acid
CID 91065425
4-(2,4,6-trifluorophenyl)but-3-enoic acid
CID 170483376

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-difluoro-6-hydroxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2,4-difluoro-6-hydroxyphenyl)prop-2-enoic acid (CID 119000976) is (E)-3-(2,4-difluoro-6-hydroxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2,4-difluoro-6-hydroxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2,4-difluoro-6-hydroxyphenyl)prop-2-enoic acid is O=C(O)/C=C/c1c(O)cc(F)cc1F.
What is the InChIKey of (E)-3-(2,4-difluoro-6-hydroxyphenyl)prop-2-enoic acid?
The InChIKey is JXUJCOITPXIBHZ-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H6F2O3/c10-5-3-7(11)6(8(12)4-5)1-2-9(13)14/h1-4,12H,(H,13,14)/b2-1+.
What are the key properties of (E)-3-(2,4-difluoro-6-hydroxyphenyl)prop-2-enoic acid?
(E)-3-(2,4-difluoro-6-hydroxyphenyl)prop-2-enoic acid has a molecular weight of 200.14 g/mol, XLogP of 1.77, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-difluoro-6-hydroxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 119000976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).