[4-[[3-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]carbamoyl]-2-methoxyphenyl] acetate

C22H17N3O6 — CID 1299651

IUPAC[4-[[3-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]carbamoyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(C(=O)Nc2cccc(-c3nnc(-c4ccco4)o3)c2)ccc1OC(C)=O
InChIInChI=1S/C22H17N3O6/c1-13(26)30-17-9-8-14(12-19(17)28-2)20(27)23-16-6-3-5-15(11-16)21-24-25-22(31-21)18-7-4-10-29-18/h3-12H,1-2H3,(H,23,27)
InChIKeyJJLYRAOLAQFCPR-UHFFFAOYSA-N
MW419.39 g/mol
LogP4.18
Rot. Bonds6

About [4-[[3-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]carbamoyl]-2-methoxyphenyl] acetate

[4-[[3-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]carbamoyl]-2-methoxyphenyl] acetate (PubChem CID 1299651) has the molecular formula C22H17N3O6 and a molecular weight of 419.39 g/mol. Its IUPAC name is [4-[[3-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]carbamoyl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[[3-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]carbamoyl]-2-methoxyphenyl] acetate
PubChem CID1299651
Molecular FormulaC22H17N3O6
Molecular Weight419.39 g/mol
Exact Mass419.11
IUPAC Name[4-[[3-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]carbamoyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(C(=O)Nc2cccc(-c3nnc(-c4ccco4)o3)c2)ccc1OC(C)=O
InChIInChI=1S/C22H17N3O6/c1-13(26)30-17-9-8-14(12-19(17)28-2)20(27)23-16-6-3-5-15(11-16)21-24-25-22(31-21)18-7-4-10-29-18/h3-12H,1-2H3,(H,23,27)
InChIKeyJJLYRAOLAQFCPR-UHFFFAOYSA-N
XLogP4.18
TPSA116.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.39
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[3-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]carbamoyl]-2-methoxyphenyl] acetate?
The IUPAC name of [4-[[3-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]carbamoyl]-2-methoxyphenyl] acetate (CID 1299651) is [4-[[3-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]carbamoyl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [4-[[3-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]carbamoyl]-2-methoxyphenyl] acetate?
The canonical SMILES for [4-[[3-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]carbamoyl]-2-methoxyphenyl] acetate is COc1cc(C(=O)Nc2cccc(-c3nnc(-c4ccco4)o3)c2)ccc1OC(C)=O.
What is the InChIKey of [4-[[3-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]carbamoyl]-2-methoxyphenyl] acetate?
The InChIKey is JJLYRAOLAQFCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O6/c1-13(26)30-17-9-8-14(12-19(17)28-2)20(27)23-16-6-3-5-15(11-16)21-24-25-22(31-21)18-7-4-10-29-18/h3-12H,1-2H3,(H,23,27).
What are the key properties of [4-[[3-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]carbamoyl]-2-methoxyphenyl] acetate?
[4-[[3-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]carbamoyl]-2-methoxyphenyl] acetate has a molecular weight of 419.39 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]carbamoyl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 1299651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).