(E)-3-(4-fluoro-3-iodophenyl)prop-2-enoic acid

C9H6FIO2 — CID 91757423

IUPAC(E)-3-(4-fluoro-3-iodophenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(F)c(I)c1
InChIInChI=1S/C9H6FIO2/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5H,(H,12,13)/b4-2+
InChIKeyJADWXJSJKWCMLA-DUXPYHPUSA-N
MW292.05 g/mol
LogP2.53
Rot. Bonds2

About (E)-3-(4-fluoro-3-iodophenyl)prop-2-enoic acid

(E)-3-(4-fluoro-3-iodophenyl)prop-2-enoic acid (PubChem CID 91757423) has the molecular formula C9H6FIO2 and a molecular weight of 292.05 g/mol. Its IUPAC name is (E)-3-(4-fluoro-3-iodophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-fluoro-3-iodophenyl)prop-2-enoic acid
PubChem CID91757423
Molecular FormulaC9H6FIO2
Molecular Weight292.05 g/mol
Exact Mass291.94
IUPAC Name(E)-3-(4-fluoro-3-iodophenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(F)c(I)c1
InChIInChI=1S/C9H6FIO2/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5H,(H,12,13)/b4-2+
InChIKeyJADWXJSJKWCMLA-DUXPYHPUSA-N
XLogP2.53
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.05
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,4-difluorobenzaldehyde;(E)-3-(3,4-difluorophenyl)prop-2-enoic acid
CID 163846327
(E)-3-(4-bromo-3-fluoro-5-iodophenyl)prop-2-enoic acid
CID 171001408
(Z)-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 92907805
(E)-3-(3-bromo-4-iodophenyl)prop-2-enoic acid
CID 131238070
(E)-3-(4-iodo-3-methylsulfanylphenyl)prop-2-enoic acid
CID 175117847
(E)-3-[4-iodo-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 134650053
3-(3-cyano-4-fluorophenyl)prop-2-enoic acid
CID 53401702
(E)-3-(3,4-difluorophenyl)prop-2-enal;(E)-3-(3,4-difluorophenyl)prop-2-enoic acid
CID 160530317
3-(4-ethoxy-3-iodophenyl)prop-2-enoic acid
CID 53401759
3-(4-acetamido-3-fluorophenyl)prop-2-enoic acid
CID 70364577
(Z)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid
CID 92855049
(E)-3-(4-chlorophenyl)prop-2-enoic acid;silver
CID 88781807

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluoro-3-iodophenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-fluoro-3-iodophenyl)prop-2-enoic acid (CID 91757423) is (E)-3-(4-fluoro-3-iodophenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-fluoro-3-iodophenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-fluoro-3-iodophenyl)prop-2-enoic acid is O=C(O)/C=C/c1ccc(F)c(I)c1.
What is the InChIKey of (E)-3-(4-fluoro-3-iodophenyl)prop-2-enoic acid?
The InChIKey is JADWXJSJKWCMLA-DUXPYHPUSA-N. The full InChI is InChI=1S/C9H6FIO2/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5H,(H,12,13)/b4-2+.
What are the key properties of (E)-3-(4-fluoro-3-iodophenyl)prop-2-enoic acid?
(E)-3-(4-fluoro-3-iodophenyl)prop-2-enoic acid has a molecular weight of 292.05 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluoro-3-iodophenyl)prop-2-enoic acid is sourced from PubChem (CID 91757423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).