3-[4-(2,4-difluorophenoxy)-2-methylphenyl]prop-2-enoic acid

C16H12F2O3 — CID 76936525

IUPAC3-[4-(2,4-difluorophenoxy)-2-methylphenyl]prop-2-enoic acid
SMILESCc1cc(Oc2ccc(F)cc2F)ccc1C=CC(=O)O
InChIInChI=1S/C16H12F2O3/c1-10-8-13(5-2-11(10)3-7-16(19)20)21-15-6-4-12(17)9-14(15)18/h2-9H,1H3,(H,19,20)
InChIKeyOTDYYVBBJGEZAG-UHFFFAOYSA-N
MW290.27 g/mol
LogP4.16
Rot. Bonds4

About 3-[4-(2,4-difluorophenoxy)-2-methylphenyl]prop-2-enoic acid

3-[4-(2,4-difluorophenoxy)-2-methylphenyl]prop-2-enoic acid (PubChem CID 76936525) has the molecular formula C16H12F2O3 and a molecular weight of 290.27 g/mol. Its IUPAC name is 3-[4-(2,4-difluorophenoxy)-2-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(2,4-difluorophenoxy)-2-methylphenyl]prop-2-enoic acid
PubChem CID76936525
Molecular FormulaC16H12F2O3
Molecular Weight290.27 g/mol
Exact Mass290.08
IUPAC Name3-[4-(2,4-difluorophenoxy)-2-methylphenyl]prop-2-enoic acid
SMILESCc1cc(Oc2ccc(F)cc2F)ccc1C=CC(=O)O
InChIInChI=1S/C16H12F2O3/c1-10-8-13(5-2-11(10)3-7-16(19)20)21-15-6-4-12(17)9-14(15)18/h2-9H,1H3,(H,19,20)
InChIKeyOTDYYVBBJGEZAG-UHFFFAOYSA-N
XLogP4.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-methyl-4-phenoxyphenyl)prop-2-enoic acid
CID 55038915
(E)-3-[4-(4-chloro-3-methylphenoxy)-2-methylphenyl]prop-2-enoic acid
CID 63545268
(E)-3-(2,4-difluorophenyl)prop-2-enoic acid
CID 5374945
(E)-3-[2-(4-bromo-2-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid
CID 43313447
3-[4-(4-fluoro-N-methylanilino)-2-methylphenyl]prop-2-enoic acid
CID 76936642
(E)-3-[2-(4-fluorophenoxy)phenyl]prop-2-enoic acid
CID 5399136
bicyclo[2.2.1]hept-2-ene;3-(4-fluoro-2-methylphenyl)prop-2-enoic acid
CID 66622824
4-(2,4-difluorophenoxy)-2-methylbenzenecarbothioamide
CID 81277855
(E)-3-[2-(2-bromo-4-methylphenoxy)-5-fluorophenyl]prop-2-enoic acid
CID 43313419
(E)-3-[3-chloro-4-(4-chloro-3-methylphenoxy)phenyl]prop-2-enoic acid
CID 81151324
3-[2-(2-chloro-4-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid
CID 77000074
3-(4-formyl-2-methylphenyl)prop-2-enoic acid
CID 169460435

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,4-difluorophenoxy)-2-methylphenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(2,4-difluorophenoxy)-2-methylphenyl]prop-2-enoic acid (CID 76936525) is 3-[4-(2,4-difluorophenoxy)-2-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(2,4-difluorophenoxy)-2-methylphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(2,4-difluorophenoxy)-2-methylphenyl]prop-2-enoic acid is Cc1cc(Oc2ccc(F)cc2F)ccc1C=CC(=O)O.
What is the InChIKey of 3-[4-(2,4-difluorophenoxy)-2-methylphenyl]prop-2-enoic acid?
The InChIKey is OTDYYVBBJGEZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2O3/c1-10-8-13(5-2-11(10)3-7-16(19)20)21-15-6-4-12(17)9-14(15)18/h2-9H,1H3,(H,19,20).
What are the key properties of 3-[4-(2,4-difluorophenoxy)-2-methylphenyl]prop-2-enoic acid?
3-[4-(2,4-difluorophenoxy)-2-methylphenyl]prop-2-enoic acid has a molecular weight of 290.27 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,4-difluorophenoxy)-2-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 76936525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).