2-[[3-[difluoro-(4-iodophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid

C13H9F2IN2O3 — CID 156537626

IUPAC2-[[3-[difluoro-(4-iodophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
SMILESC=C(Cc1nc(C(F)(F)c2ccc(I)cc2)no1)C(=O)O
InChIInChI=1S/C13H9F2IN2O3/c1-7(11(19)20)6-10-17-12(18-21-10)13(14,15)8-2-4-9(16)5-3-8/h2-5H,1,6H2,(H,19,20)
InChIKeyRFIDIECKBLFKNX-UHFFFAOYSA-N
MW406.13 g/mol
LogP3.00
Rot. Bonds5

About 2-[[3-[difluoro-(4-iodophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid

2-[[3-[difluoro-(4-iodophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid (PubChem CID 156537626) has the molecular formula C13H9F2IN2O3 and a molecular weight of 406.13 g/mol. Its IUPAC name is 2-[[3-[difluoro-(4-iodophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[3-[difluoro-(4-iodophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
PubChem CID156537626
Molecular FormulaC13H9F2IN2O3
Molecular Weight406.13 g/mol
Exact Mass405.96
IUPAC Name2-[[3-[difluoro-(4-iodophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
SMILESC=C(Cc1nc(C(F)(F)c2ccc(I)cc2)no1)C(=O)O
InChIInChI=1S/C13H9F2IN2O3/c1-7(11(19)20)6-10-17-12(18-21-10)13(14,15)8-2-4-9(16)5-3-8/h2-5H,1,6H2,(H,19,20)
InChIKeyRFIDIECKBLFKNX-UHFFFAOYSA-N
XLogP3.00
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.13
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[difluoro-(4-iodophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[3-[difluoro-(4-iodophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid (CID 156537626) is 2-[[3-[difluoro-(4-iodophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[3-[difluoro-(4-iodophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[3-[difluoro-(4-iodophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid is C=C(Cc1nc(C(F)(F)c2ccc(I)cc2)no1)C(=O)O.
What is the InChIKey of 2-[[3-[difluoro-(4-iodophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid?
The InChIKey is RFIDIECKBLFKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2IN2O3/c1-7(11(19)20)6-10-17-12(18-21-10)13(14,15)8-2-4-9(16)5-3-8/h2-5H,1,6H2,(H,19,20).
What are the key properties of 2-[[3-[difluoro-(4-iodophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid?
2-[[3-[difluoro-(4-iodophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid has a molecular weight of 406.13 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[difluoro-(4-iodophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid is sourced from PubChem (CID 156537626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).