(Z)-2-(3,4-difluorophenoxy)but-2-enoic acid

C10H8F2O3 — CID 90001858

IUPAC(Z)-2-(3,4-difluorophenoxy)but-2-enoic acid
SMILESC/C=C(\Oc1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C10H8F2O3/c1-2-9(10(13)14)15-6-3-4-7(11)8(12)5-6/h2-5H,1H3,(H,13,14)/b9-2-
InChIKeyOAAVHNUYYWQQSF-MBXJOHMKSA-N
MW214.17 g/mol
LogP2.33
Rot. Bonds3

About (Z)-2-(3,4-difluorophenoxy)but-2-enoic acid

(Z)-2-(3,4-difluorophenoxy)but-2-enoic acid (PubChem CID 90001858) has the molecular formula C10H8F2O3 and a molecular weight of 214.17 g/mol. Its IUPAC name is (Z)-2-(3,4-difluorophenoxy)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-(3,4-difluorophenoxy)but-2-enoic acid
PubChem CID90001858
Molecular FormulaC10H8F2O3
Molecular Weight214.17 g/mol
Exact Mass214.04
IUPAC Name(Z)-2-(3,4-difluorophenoxy)but-2-enoic acid
SMILESC/C=C(\Oc1ccc(F)c(F)c1)C(=O)O
InChIInChI=1S/C10H8F2O3/c1-2-9(10(13)14)15-6-3-4-7(11)8(12)5-6/h2-5H,1H3,(H,13,14)/b9-2-
InChIKeyOAAVHNUYYWQQSF-MBXJOHMKSA-N
XLogP2.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.17
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-(trifluoromethyl)phenoxy]but-2-enoic acid
CID 154384674
bis(3,4-difluorophenyl) propanedioate
CID 90195185
(3,4-difluorophenyl) 3-aminopropanoate
CID 82112405
(3,4-difluorophenyl) 4-[(E)-but-2-enoyl]oxybenzoate
CID 18993852
(3,4-difluorophenyl) 4-methoxybenzoate
CID 159231931
2-(3,4-difluorophenoxy)carbonyl-1,1,1,3,3,3-hexafluoropropan-2-olate
CID 167333701
2-[(3,4-difluorophenoxy)carbonylamino]acetic acid
CID 82289036
(Z)-2-[4-[tert-butyl(dimethyl)silyl]oxyphenoxy]but-2-enoic acid
CID 132820359
(Z)-2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]but-2-enoic acid
CID 70608647
2-(3,4-difluorophenoxy)butanoic acid
CID 43808864
2-(3,4-difluorophenoxy)pentan-3-one
CID 64869123
(E)-2-(4-chlorophenoxy)but-2-enedioic acid
CID 5383727

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(3,4-difluorophenoxy)but-2-enoic acid?
The IUPAC name of (Z)-2-(3,4-difluorophenoxy)but-2-enoic acid (CID 90001858) is (Z)-2-(3,4-difluorophenoxy)but-2-enoic acid.
What is the SMILES notation for (Z)-2-(3,4-difluorophenoxy)but-2-enoic acid?
The canonical SMILES for (Z)-2-(3,4-difluorophenoxy)but-2-enoic acid is C/C=C(\Oc1ccc(F)c(F)c1)C(=O)O.
What is the InChIKey of (Z)-2-(3,4-difluorophenoxy)but-2-enoic acid?
The InChIKey is OAAVHNUYYWQQSF-MBXJOHMKSA-N. The full InChI is InChI=1S/C10H8F2O3/c1-2-9(10(13)14)15-6-3-4-7(11)8(12)5-6/h2-5H,1H3,(H,13,14)/b9-2-.
What are the key properties of (Z)-2-(3,4-difluorophenoxy)but-2-enoic acid?
(Z)-2-(3,4-difluorophenoxy)but-2-enoic acid has a molecular weight of 214.17 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(3,4-difluorophenoxy)but-2-enoic acid is sourced from PubChem (CID 90001858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).