(E)-3-[5-(4-fluoro-3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid

C12H9FN2O4 — CID 81284351

IUPAC(E)-3-[5-(4-fluoro-3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
SMILESCOc1cc(-c2nnc(/C=C/C(=O)O)o2)ccc1F
InChIInChI=1S/C12H9FN2O4/c1-18-9-6-7(2-3-8(9)13)12-15-14-10(19-12)4-5-11(16)17/h2-6H,1H3,(H,16,17)/b5-4+
InChIKeyUFBHOYQIVJBORZ-SNAWJCMRSA-N
MW264.21 g/mol
LogP1.98
Rot. Bonds4

About (E)-3-[5-(4-fluoro-3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid

(E)-3-[5-(4-fluoro-3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid (PubChem CID 81284351) has the molecular formula C12H9FN2O4 and a molecular weight of 264.21 g/mol. Its IUPAC name is (E)-3-[5-(4-fluoro-3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(4-fluoro-3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
PubChem CID81284351
Molecular FormulaC12H9FN2O4
Molecular Weight264.21 g/mol
Exact Mass264.05
IUPAC Name(E)-3-[5-(4-fluoro-3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
SMILESCOc1cc(-c2nnc(/C=C/C(=O)O)o2)ccc1F
InChIInChI=1S/C12H9FN2O4/c1-18-9-6-7(2-3-8(9)13)12-15-14-10(19-12)4-5-11(16)17/h2-6H,1H3,(H,16,17)/b5-4+
InChIKeyUFBHOYQIVJBORZ-SNAWJCMRSA-N
XLogP1.98
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.21
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-[5-(4-fluoro-3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 80503596
(E)-3-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81252723
3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 162787615
(E)-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 80503569
(E)-3-[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 113296120
(E)-3-(5-quinoxalin-6-yl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid
CID 81256989
(E)-3-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 116629097
(E)-3-[5-(2,4-difluorophenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81257148
1-[5-(4-fluoro-3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-methylmethanamine
CID 81284962
2-(4-fluoro-3-methoxyphenyl)-4-methyl-1,3-oxazole-5-carboxylic acid
CID 81284164
(E)-3-[5-(4-butoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81251984
2-(chloromethyl)-5-(4-fluoro-3-methoxyphenyl)-1,3,4-oxadiazole
CID 81283796

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-fluoro-3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(4-fluoro-3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid (CID 81284351) is (E)-3-[5-(4-fluoro-3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(4-fluoro-3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(4-fluoro-3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid is COc1cc(-c2nnc(/C=C/C(=O)O)o2)ccc1F.
What is the InChIKey of (E)-3-[5-(4-fluoro-3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The InChIKey is UFBHOYQIVJBORZ-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H9FN2O4/c1-18-9-6-7(2-3-8(9)13)12-15-14-10(19-12)4-5-11(16)17/h2-6H,1H3,(H,16,17)/b5-4+.
What are the key properties of (E)-3-[5-(4-fluoro-3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
(E)-3-[5-(4-fluoro-3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid has a molecular weight of 264.21 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-fluoro-3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid is sourced from PubChem (CID 81284351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).