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

C12H10N2O4 — CID 80503596

IUPAC(E)-3-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
SMILESCOc1cccc(-c2nnc(/C=C/C(=O)O)o2)c1
InChIInChI=1S/C12H10N2O4/c1-17-9-4-2-3-8(7-9)12-14-13-10(18-12)5-6-11(15)16/h2-7H,1H3,(H,15,16)/b6-5+
InChIKeySIIYHLRTBNUPTC-AATRIKPKSA-N
MW246.22 g/mol
LogP1.84
Rot. Bonds4

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

(E)-3-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid (PubChem CID 80503596) has the molecular formula C12H10N2O4 and a molecular weight of 246.22 g/mol. Its IUPAC name is (E)-3-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
PubChem CID80503596
Molecular FormulaC12H10N2O4
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC Name(E)-3-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
SMILESCOc1cccc(-c2nnc(/C=C/C(=O)O)o2)c1
InChIInChI=1S/C12H10N2O4/c1-17-9-4-2-3-8(7-9)12-14-13-10(18-12)5-6-11(15)16/h2-7H,1H3,(H,15,16)/b6-5+
InChIKeySIIYHLRTBNUPTC-AATRIKPKSA-N
XLogP1.84
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-(4-fluoro-3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81284351
methyl 5-(3-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619027
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-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81252723
2-(6-methoxynaphthalen-2-yl)-5-(3-methoxyphenyl)-1,3,4-oxadiazole
CID 11348131
(E)-3-(5-quinoxalin-6-yl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid
CID 81256989
2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 861528
(E)-3-[5-(4-butoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81251984
(E)-3-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 116629097
(E)-3-[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 113296120
(E)-3-[5-(5-methyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81257467

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid (CID 80503596) is (E)-3-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid is COc1cccc(-c2nnc(/C=C/C(=O)O)o2)c1.
What is the InChIKey of (E)-3-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The InChIKey is SIIYHLRTBNUPTC-AATRIKPKSA-N. The full InChI is InChI=1S/C12H10N2O4/c1-17-9-4-2-3-8(7-9)12-14-13-10(18-12)5-6-11(15)16/h2-7H,1H3,(H,15,16)/b6-5+.
What are the key properties of (E)-3-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
(E)-3-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid has a molecular weight of 246.22 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid is sourced from PubChem (CID 80503596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).