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

C15H16N2O4 — CID 81251984

IUPAC(E)-3-[5-(4-butoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
SMILESCCCCOc1ccc(-c2nnc(/C=C/C(=O)O)o2)cc1
InChIInChI=1S/C15H16N2O4/c1-2-3-10-20-12-6-4-11(5-7-12)15-17-16-13(21-15)8-9-14(18)19/h4-9H,2-3,10H2,1H3,(H,18,19)/b9-8+
InChIKeyFLHAQKITRYGFNA-CMDGGOBGSA-N
MW288.30 g/mol
LogP3.01
Rot. Bonds7

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

(E)-3-[5-(4-butoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid (PubChem CID 81251984) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is (E)-3-[5-(4-butoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(4-butoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
PubChem CID81251984
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name(E)-3-[5-(4-butoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
SMILESCCCCOc1ccc(-c2nnc(/C=C/C(=O)O)o2)cc1
InChIInChI=1S/C15H16N2O4/c1-2-3-10-20-12-6-4-11(5-7-12)15-17-16-13(21-15)8-9-14(18)19/h4-9H,2-3,10H2,1H3,(H,18,19)/b9-8+
InChIKeyFLHAQKITRYGFNA-CMDGGOBGSA-N
XLogP3.01
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 116629097
(E)-3-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 81252723
2-(4-decoxyphenyl)-5-[4-[5-(4-decoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 3725956
2-(4-hexadecoxyphenyl)-5-[4-[5-(4-hexadecoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 102166684
2,5-bis(4-octoxyphenyl)-1,3,4-oxadiazole
CID 102447909
2-bromo-5-(4-butoxyphenyl)-1,3,4-oxadiazole
CID 114771327
(E)-3-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 80503596
2-(4-butoxyphenyl)-5-methyl-1,3-oxazole-4-carboxylic acid
CID 62233003
[4-[5-[4-(4-octoxybenzoyl)oxyphenyl]-1,3,4-oxadiazol-2-yl]phenyl] 4-octoxybenzoate
CID 102447911
4-[(E)-2-[4-[5-(4-dodecoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]ethenyl]phenol
CID 136773205

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-butoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(4-butoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid (CID 81251984) is (E)-3-[5-(4-butoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(4-butoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(4-butoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid is CCCCOc1ccc(-c2nnc(/C=C/C(=O)O)o2)cc1.
What is the InChIKey of (E)-3-[5-(4-butoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The InChIKey is FLHAQKITRYGFNA-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-2-3-10-20-12-6-4-11(5-7-12)15-17-16-13(21-15)8-9-14(18)19/h4-9H,2-3,10H2,1H3,(H,18,19)/b9-8+.
What are the key properties of (E)-3-[5-(4-butoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
(E)-3-[5-(4-butoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid has a molecular weight of 288.30 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-butoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid is sourced from PubChem (CID 81251984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).