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

C13H11ClN2O3 — CID 90380857

IUPAC(E)-3-[2-chloro-4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]prop-2-enoic acid
SMILESCCc1nnc(-c2ccc(/C=C/C(=O)O)c(Cl)c2)o1
InChIInChI=1S/C13H11ClN2O3/c1-2-11-15-16-13(19-11)9-4-3-8(10(14)7-9)5-6-12(17)18/h3-7H,2H2,1H3,(H,17,18)/b6-5+
InChIKeyNFSVZTAFWUHLII-AATRIKPKSA-N
MW278.69 g/mol
LogP3.05
Rot. Bonds4

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

(E)-3-[2-chloro-4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]prop-2-enoic acid (PubChem CID 90380857) has the molecular formula C13H11ClN2O3 and a molecular weight of 278.69 g/mol. Its IUPAC name is (E)-3-[2-chloro-4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-chloro-4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]prop-2-enoic acid
PubChem CID90380857
Molecular FormulaC13H11ClN2O3
Molecular Weight278.69 g/mol
Exact Mass278.05
IUPAC Name(E)-3-[2-chloro-4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]prop-2-enoic acid
SMILESCCc1nnc(-c2ccc(/C=C/C(=O)O)c(Cl)c2)o1
InChIInChI=1S/C13H11ClN2O3/c1-2-11-15-16-13(19-11)9-4-3-8(10(14)7-9)5-6-12(17)18/h3-7H,2H2,1H3,(H,17,18)/b6-5+
InChIKeyNFSVZTAFWUHLII-AATRIKPKSA-N
XLogP3.05
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.69
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-chloro-4-(3,4,5-trichlorophenyl)phenyl]prop-2-enoic acid
CID 134622867
4-[5-(3,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-3,3-dimethylbutanoic acid
CID 62933251
2-[5-(3-chloro-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]acetic acid
CID 82134188
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 35779247
(E)-3-(5-quinoxalin-6-yl-1,3,4-oxadiazol-2-yl)prop-2-enoic acid
CID 81256989
2-ethyl-5-phenyl-1,3,4-oxadiazole
CID 12520828
(E)-3-(4-bromo-2-chlorophenyl)prop-2-enoic acid
CID 52982958
3-[2-chloro-4-(dimethylamino)phenyl]prop-2-enoic acid
CID 53401618
(E)-3-(3,4-dichloro-2-ethylphenyl)prop-2-enoic acid
CID 67866076
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-(2-chlorophenyl)prop-2-enoate
CID 8022253
3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 162787615
(E)-3-(2-chloro-4-methylsulfonylphenyl)prop-2-enoic acid
CID 91755266

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-chloro-4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-chloro-4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]prop-2-enoic acid (CID 90380857) is (E)-3-[2-chloro-4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-chloro-4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-chloro-4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]prop-2-enoic acid is CCc1nnc(-c2ccc(/C=C/C(=O)O)c(Cl)c2)o1.
What is the InChIKey of (E)-3-[2-chloro-4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]prop-2-enoic acid?
The InChIKey is NFSVZTAFWUHLII-AATRIKPKSA-N. The full InChI is InChI=1S/C13H11ClN2O3/c1-2-11-15-16-13(19-11)9-4-3-8(10(14)7-9)5-6-12(17)18/h3-7H,2H2,1H3,(H,17,18)/b6-5+.
What are the key properties of (E)-3-[2-chloro-4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]prop-2-enoic acid?
(E)-3-[2-chloro-4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]prop-2-enoic acid has a molecular weight of 278.69 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-chloro-4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 90380857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).