4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]benzoic acid

C18H23NO4 — CID 5271209

IUPAC4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]benzoic acid
SMILESCc1cc(CCCCCCCOc2ccc(C(=O)O)cc2)on1
InChIInChI=1S/C18H23NO4/c1-14-13-17(23-19-14)7-5-3-2-4-6-12-22-16-10-8-15(9-11-16)18(20)21/h8-11,13H,2-7,12H2,1H3,(H,20,21)
InChIKeyHKZKDADPMATUCL-UHFFFAOYSA-N
MW317.38 g/mol
LogP4.25
Rot. Bonds10

About 4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]benzoic acid

4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]benzoic acid (PubChem CID 5271209) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is 4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]benzoic acid.

Molecular Properties

Compound Name4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]benzoic acid
PubChem CID5271209
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]benzoic acid
SMILESCc1cc(CCCCCCCOc2ccc(C(=O)O)cc2)on1
InChIInChI=1S/C18H23NO4/c1-14-13-17(23-19-14)7-5-3-2-4-6-12-22-16-10-8-15(9-11-16)18(20)21/h8-11,13H,2-7,12H2,1H3,(H,20,21)
InChIKeyHKZKDADPMATUCL-UHFFFAOYSA-N
XLogP4.25
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]benzoic acid?
The IUPAC name of 4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]benzoic acid (CID 5271209) is 4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]benzoic acid.
What is the SMILES notation for 4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]benzoic acid?
The canonical SMILES for 4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]benzoic acid is Cc1cc(CCCCCCCOc2ccc(C(=O)O)cc2)on1.
What is the InChIKey of 4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]benzoic acid?
The InChIKey is HKZKDADPMATUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-14-13-17(23-19-14)7-5-3-2-4-6-12-22-16-10-8-15(9-11-16)18(20)21/h8-11,13H,2-7,12H2,1H3,(H,20,21).
What are the key properties of 4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]benzoic acid?
4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]benzoic acid has a molecular weight of 317.38 g/mol, XLogP of 4.25, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]benzoic acid is sourced from PubChem (CID 5271209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).