7-[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]heptanoic acid

C15H16Cl2N2O4 — CID 135418453

IUPAC7-[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]heptanoic acid
SMILESO=C(O)CCCCCCc1nnc(-c2cc(Cl)cc(Cl)c2O)o1
InChIInChI=1S/C15H16Cl2N2O4/c16-9-7-10(14(22)11(17)8-9)15-19-18-12(23-15)5-3-1-2-4-6-13(20)21/h7-8,22H,1-6H2,(H,20,21)
InChIKeyHSFODHOXTMOYTJ-UHFFFAOYSA-N
MW359.21 g/mol
LogP4.33
Rot. Bonds8

About 7-[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]heptanoic acid

7-[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]heptanoic acid (PubChem CID 135418453) has the molecular formula C15H16Cl2N2O4 and a molecular weight of 359.21 g/mol. Its IUPAC name is 7-[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]heptanoic acid.

Molecular Properties

Compound Name7-[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]heptanoic acid
PubChem CID135418453
Molecular FormulaC15H16Cl2N2O4
Molecular Weight359.21 g/mol
Exact Mass358.05
IUPAC Name7-[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]heptanoic acid
SMILESO=C(O)CCCCCCc1nnc(-c2cc(Cl)cc(Cl)c2O)o1
InChIInChI=1S/C15H16Cl2N2O4/c16-9-7-10(14(22)11(17)8-9)15-19-18-12(23-15)5-3-1-2-4-6-13(20)21/h7-8,22H,1-6H2,(H,20,21)
InChIKeyHSFODHOXTMOYTJ-UHFFFAOYSA-N
XLogP4.33
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.21
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[5-(2,3-dichlorophenyl)-1,3,4-oxadiazol-2-yl]pentanoic acid
CID 60911296
4-[5-(4-chloro-2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 82771499
5-[5-(4-bromo-3-chlorophenyl)-1,3,4-oxadiazol-2-yl]pentanoic acid
CID 81296241
4-[5-(3-bromo-5-chlorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 107940452
4-[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 54930127
4-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 54929342
4-[5-(3,6-dimethylpyridazin-4-yl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 113439442
5-[5-(5-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]pentanoic acid
CID 114822230
4-[5-(4-bromo-3-chlorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 81296148
4-[5-(5-bromo-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 54930125
5-[5-(3-bromo-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]pentanoic acid
CID 107953342
4-[5-(2,4-dibromophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 114018570

Frequently Asked Questions

What is the IUPAC name of 7-[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]heptanoic acid?
The IUPAC name of 7-[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]heptanoic acid (CID 135418453) is 7-[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]heptanoic acid.
What is the SMILES notation for 7-[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]heptanoic acid?
The canonical SMILES for 7-[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]heptanoic acid is O=C(O)CCCCCCc1nnc(-c2cc(Cl)cc(Cl)c2O)o1.
What is the InChIKey of 7-[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]heptanoic acid?
The InChIKey is HSFODHOXTMOYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N2O4/c16-9-7-10(14(22)11(17)8-9)15-19-18-12(23-15)5-3-1-2-4-6-13(20)21/h7-8,22H,1-6H2,(H,20,21).
What are the key properties of 7-[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]heptanoic acid?
7-[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]heptanoic acid has a molecular weight of 359.21 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]heptanoic acid is sourced from PubChem (CID 135418453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).