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

C15H10F2O3 — CID 77013854

IUPAC3-[3-(2,3-difluorophenoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(Oc2cccc(F)c2F)c1
InChIInChI=1S/C15H10F2O3/c16-12-5-2-6-13(15(12)17)20-11-4-1-3-10(9-11)7-8-14(18)19/h1-9H,(H,18,19)
InChIKeyJAILPDVYJGFHTL-UHFFFAOYSA-N
MW276.24 g/mol
LogP3.85
Rot. Bonds4

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

3-[3-(2,3-difluorophenoxy)phenyl]prop-2-enoic acid (PubChem CID 77013854) has the molecular formula C15H10F2O3 and a molecular weight of 276.24 g/mol. Its IUPAC name is 3-[3-(2,3-difluorophenoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-(2,3-difluorophenoxy)phenyl]prop-2-enoic acid
PubChem CID77013854
Molecular FormulaC15H10F2O3
Molecular Weight276.24 g/mol
Exact Mass276.06
IUPAC Name3-[3-(2,3-difluorophenoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(Oc2cccc(F)c2F)c1
InChIInChI=1S/C15H10F2O3/c16-12-5-2-6-13(15(12)17)20-11-4-1-3-10(9-11)7-8-14(18)19/h1-9H,(H,18,19)
InChIKeyJAILPDVYJGFHTL-UHFFFAOYSA-N
XLogP3.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 53.85
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

3-[3-(4-bromo-3-fluorophenoxy)phenyl]prop-2-enoic acid
CID 77059471
ethyl 3-[3-(2-fluorophenoxy)phenyl]prop-2-enoate
CID 67788155
3-[3-(4-methoxyphenoxy)phenyl]prop-2-enoic acid
CID 54322707
3-[3-(2-bromo-4-methylphenoxy)phenyl]prop-2-enoic acid
CID 77013893
(E)-3-[3-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 42201925
3-[3-(3-propan-2-ylphenoxy)phenyl]prop-2-enoic acid
CID 77013834
3-[3-(4-ethoxyphenoxy)phenyl]prop-2-enoic acid
CID 77013821
2-[3-(2-carboxyethenyl)phenoxy]propanoic acid
CID 76914386
3-(3-prop-2-enoxyphenyl)prop-2-enoic acid
CID 74580611
(E)-3-[3-[(2,6-difluorophenoxy)methyl]phenyl]prop-2-enoic acid
CID 81265052
(E)-3-[3-[(3-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 29018393
(E)-3-[3-chloro-4-(3,4-difluorophenoxy)phenyl]prop-2-enoic acid
CID 81150944

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,3-difluorophenoxy)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-(2,3-difluorophenoxy)phenyl]prop-2-enoic acid (CID 77013854) is 3-[3-(2,3-difluorophenoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-(2,3-difluorophenoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-(2,3-difluorophenoxy)phenyl]prop-2-enoic acid is O=C(O)C=Cc1cccc(Oc2cccc(F)c2F)c1.
What is the InChIKey of 3-[3-(2,3-difluorophenoxy)phenyl]prop-2-enoic acid?
The InChIKey is JAILPDVYJGFHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F2O3/c16-12-5-2-6-13(15(12)17)20-11-4-1-3-10(9-11)7-8-14(18)19/h1-9H,(H,18,19).
What are the key properties of 3-[3-(2,3-difluorophenoxy)phenyl]prop-2-enoic acid?
3-[3-(2,3-difluorophenoxy)phenyl]prop-2-enoic acid has a molecular weight of 276.24 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,3-difluorophenoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 77013854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).