[4-[3-acetyl-5-(2-acetyloxy-5-chlorophenyl)-2H-1,3,4-oxadiazol-2-yl]-2-methoxyphenyl] furan-2-carboxylate

C24H19ClN2O8 — CID 22577116

IUPAC[4-[3-acetyl-5-(2-acetyloxy-5-chlorophenyl)-2H-1,3,4-oxadiazol-2-yl]-2-methoxyphenyl] furan-2-carboxylate
SMILESCOc1cc(C2OC(c3cc(Cl)ccc3OC(C)=O)=NN2C(C)=O)ccc1OC(=O)c1ccco1
InChIInChI=1S/C24H19ClN2O8/c1-13(28)27-23(35-22(26-27)17-12-16(25)7-9-18(17)33-14(2)29)15-6-8-19(21(11-15)31-3)34-24(30)20-5-4-10-32-20/h4-12,23H,1-3H3
InChIKeyNPDNALJDXQIIMA-UHFFFAOYSA-N
MW498.88 g/mol
LogP4.33
Rot. Bonds6

About [4-[3-acetyl-5-(2-acetyloxy-5-chlorophenyl)-2H-1,3,4-oxadiazol-2-yl]-2-methoxyphenyl] furan-2-carboxylate

[4-[3-acetyl-5-(2-acetyloxy-5-chlorophenyl)-2H-1,3,4-oxadiazol-2-yl]-2-methoxyphenyl] furan-2-carboxylate (PubChem CID 22577116) has the molecular formula C24H19ClN2O8 and a molecular weight of 498.88 g/mol. Its IUPAC name is [4-[3-acetyl-5-(2-acetyloxy-5-chlorophenyl)-2H-1,3,4-oxadiazol-2-yl]-2-methoxyphenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[4-[3-acetyl-5-(2-acetyloxy-5-chlorophenyl)-2H-1,3,4-oxadiazol-2-yl]-2-methoxyphenyl] furan-2-carboxylate
PubChem CID22577116
Molecular FormulaC24H19ClN2O8
Molecular Weight498.88 g/mol
Exact Mass498.08
IUPAC Name[4-[3-acetyl-5-(2-acetyloxy-5-chlorophenyl)-2H-1,3,4-oxadiazol-2-yl]-2-methoxyphenyl] furan-2-carboxylate
SMILESCOc1cc(C2OC(c3cc(Cl)ccc3OC(C)=O)=NN2C(C)=O)ccc1OC(=O)c1ccco1
InChIInChI=1S/C24H19ClN2O8/c1-13(28)27-23(35-22(26-27)17-12-16(25)7-9-18(17)33-14(2)29)15-6-8-19(21(11-15)31-3)34-24(30)20-5-4-10-32-20/h4-12,23H,1-3H3
InChIKeyNPDNALJDXQIIMA-UHFFFAOYSA-N
XLogP4.33
TPSA116.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.88
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-acetyl-5-(2-acetyloxy-5-chlorophenyl)-2H-1,3,4-oxadiazol-2-yl]-2-methoxyphenyl] furan-2-carboxylate?
The IUPAC name of [4-[3-acetyl-5-(2-acetyloxy-5-chlorophenyl)-2H-1,3,4-oxadiazol-2-yl]-2-methoxyphenyl] furan-2-carboxylate (CID 22577116) is [4-[3-acetyl-5-(2-acetyloxy-5-chlorophenyl)-2H-1,3,4-oxadiazol-2-yl]-2-methoxyphenyl] furan-2-carboxylate.
What is the SMILES notation for [4-[3-acetyl-5-(2-acetyloxy-5-chlorophenyl)-2H-1,3,4-oxadiazol-2-yl]-2-methoxyphenyl] furan-2-carboxylate?
The canonical SMILES for [4-[3-acetyl-5-(2-acetyloxy-5-chlorophenyl)-2H-1,3,4-oxadiazol-2-yl]-2-methoxyphenyl] furan-2-carboxylate is COc1cc(C2OC(c3cc(Cl)ccc3OC(C)=O)=NN2C(C)=O)ccc1OC(=O)c1ccco1.
What is the InChIKey of [4-[3-acetyl-5-(2-acetyloxy-5-chlorophenyl)-2H-1,3,4-oxadiazol-2-yl]-2-methoxyphenyl] furan-2-carboxylate?
The InChIKey is NPDNALJDXQIIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN2O8/c1-13(28)27-23(35-22(26-27)17-12-16(25)7-9-18(17)33-14(2)29)15-6-8-19(21(11-15)31-3)34-24(30)20-5-4-10-32-20/h4-12,23H,1-3H3.
What are the key properties of [4-[3-acetyl-5-(2-acetyloxy-5-chlorophenyl)-2H-1,3,4-oxadiazol-2-yl]-2-methoxyphenyl] furan-2-carboxylate?
[4-[3-acetyl-5-(2-acetyloxy-5-chlorophenyl)-2H-1,3,4-oxadiazol-2-yl]-2-methoxyphenyl] furan-2-carboxylate has a molecular weight of 498.88 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-acetyl-5-(2-acetyloxy-5-chlorophenyl)-2H-1,3,4-oxadiazol-2-yl]-2-methoxyphenyl] furan-2-carboxylate is sourced from PubChem (CID 22577116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).