7-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]anilino]-7-oxoheptanoic acid

C22H23N3O4 — CID 90681042

IUPAC7-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]anilino]-7-oxoheptanoic acid
SMILESCc1ccc(-c2nnc(-c3cccc(NC(=O)CCCCCC(=O)O)c3)o2)cc1
InChIInChI=1S/C22H23N3O4/c1-15-10-12-16(13-11-15)21-24-25-22(29-21)17-6-5-7-18(14-17)23-19(26)8-3-2-4-9-20(27)28/h5-7,10-14H,2-4,8-9H2,1H3,(H,23,26)(H,27,28)
InChIKeyFDGWTBGFTNFDIO-UHFFFAOYSA-N
MW393.44 g/mol
LogP4.69
Rot. Bonds9

About 7-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]anilino]-7-oxoheptanoic acid

7-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]anilino]-7-oxoheptanoic acid (PubChem CID 90681042) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 7-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]anilino]-7-oxoheptanoic acid.

Molecular Properties

Compound Name7-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]anilino]-7-oxoheptanoic acid
PubChem CID90681042
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name7-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]anilino]-7-oxoheptanoic acid
SMILESCc1ccc(-c2nnc(-c3cccc(NC(=O)CCCCCC(=O)O)c3)o2)cc1
InChIInChI=1S/C22H23N3O4/c1-15-10-12-16(13-11-15)21-24-25-22(29-21)17-6-5-7-18(14-17)23-19(26)8-3-2-4-9-20(27)28/h5-7,10-14H,2-4,8-9H2,1H3,(H,23,26)(H,27,28)
InChIKeyFDGWTBGFTNFDIO-UHFFFAOYSA-N
XLogP4.69
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 54.69
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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Frequently Asked Questions

What is the IUPAC name of 7-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]anilino]-7-oxoheptanoic acid?
The IUPAC name of 7-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]anilino]-7-oxoheptanoic acid (CID 90681042) is 7-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]anilino]-7-oxoheptanoic acid.
What is the SMILES notation for 7-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]anilino]-7-oxoheptanoic acid?
The canonical SMILES for 7-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]anilino]-7-oxoheptanoic acid is Cc1ccc(-c2nnc(-c3cccc(NC(=O)CCCCCC(=O)O)c3)o2)cc1.
What is the InChIKey of 7-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]anilino]-7-oxoheptanoic acid?
The InChIKey is FDGWTBGFTNFDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-15-10-12-16(13-11-15)21-24-25-22(29-21)17-6-5-7-18(14-17)23-19(26)8-3-2-4-9-20(27)28/h5-7,10-14H,2-4,8-9H2,1H3,(H,23,26)(H,27,28).
What are the key properties of 7-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]anilino]-7-oxoheptanoic acid?
7-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]anilino]-7-oxoheptanoic acid has a molecular weight of 393.44 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]anilino]-7-oxoheptanoic acid is sourced from PubChem (CID 90681042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).