[2-[(2R)-3-acetyl-5-(2-carbazol-9-ylethyl)-2H-1,3,4-oxadiazol-2-yl]-6-ethoxyphenyl] acetate

C28H27N3O5 — CID 92712742

IUPAC[2-[(2R)-3-acetyl-5-(2-carbazol-9-ylethyl)-2H-1,3,4-oxadiazol-2-yl]-6-ethoxyphenyl] acetate
SMILESCCOc1cccc([C@H]2OC(CCn3c4ccccc4c4ccccc43)=NN2C(C)=O)c1OC(C)=O
InChIInChI=1S/C28H27N3O5/c1-4-34-25-15-9-12-22(27(25)35-19(3)33)28-31(18(2)32)29-26(36-28)16-17-30-23-13-7-5-10-20(23)21-11-6-8-14-24(21)30/h5-15,28H,4,16-17H2,1-3H3/t28-/m1/s1
InChIKeyVDKGUYHRCVNYMK-MUUNZHRXSA-N
MW485.54 g/mol
LogP5.40
Rot. Bonds7

About [2-[(2R)-3-acetyl-5-(2-carbazol-9-ylethyl)-2H-1,3,4-oxadiazol-2-yl]-6-ethoxyphenyl] acetate

[2-[(2R)-3-acetyl-5-(2-carbazol-9-ylethyl)-2H-1,3,4-oxadiazol-2-yl]-6-ethoxyphenyl] acetate (PubChem CID 92712742) has the molecular formula C28H27N3O5 and a molecular weight of 485.54 g/mol. Its IUPAC name is [2-[(2R)-3-acetyl-5-(2-carbazol-9-ylethyl)-2H-1,3,4-oxadiazol-2-yl]-6-ethoxyphenyl] acetate.

Molecular Properties

Compound Name[2-[(2R)-3-acetyl-5-(2-carbazol-9-ylethyl)-2H-1,3,4-oxadiazol-2-yl]-6-ethoxyphenyl] acetate
PubChem CID92712742
Molecular FormulaC28H27N3O5
Molecular Weight485.54 g/mol
Exact Mass485.20
IUPAC Name[2-[(2R)-3-acetyl-5-(2-carbazol-9-ylethyl)-2H-1,3,4-oxadiazol-2-yl]-6-ethoxyphenyl] acetate
SMILESCCOc1cccc([C@H]2OC(CCn3c4ccccc4c4ccccc43)=NN2C(C)=O)c1OC(C)=O
InChIInChI=1S/C28H27N3O5/c1-4-34-25-15-9-12-22(27(25)35-19(3)33)28-31(18(2)32)29-26(36-28)16-17-30-23-13-7-5-10-20(23)21-11-6-8-14-24(21)30/h5-15,28H,4,16-17H2,1-3H3/t28-/m1/s1
InChIKeyVDKGUYHRCVNYMK-MUUNZHRXSA-N
XLogP5.40
TPSA82.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.54
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [2-[(2R)-3-acetyl-5-(2-carbazol-9-ylethyl)-2H-1,3,4-oxadiazol-2-yl]-6-ethoxyphenyl] acetate?
The IUPAC name of [2-[(2R)-3-acetyl-5-(2-carbazol-9-ylethyl)-2H-1,3,4-oxadiazol-2-yl]-6-ethoxyphenyl] acetate (CID 92712742) is [2-[(2R)-3-acetyl-5-(2-carbazol-9-ylethyl)-2H-1,3,4-oxadiazol-2-yl]-6-ethoxyphenyl] acetate.
What is the SMILES notation for [2-[(2R)-3-acetyl-5-(2-carbazol-9-ylethyl)-2H-1,3,4-oxadiazol-2-yl]-6-ethoxyphenyl] acetate?
The canonical SMILES for [2-[(2R)-3-acetyl-5-(2-carbazol-9-ylethyl)-2H-1,3,4-oxadiazol-2-yl]-6-ethoxyphenyl] acetate is CCOc1cccc([C@H]2OC(CCn3c4ccccc4c4ccccc43)=NN2C(C)=O)c1OC(C)=O.
What is the InChIKey of [2-[(2R)-3-acetyl-5-(2-carbazol-9-ylethyl)-2H-1,3,4-oxadiazol-2-yl]-6-ethoxyphenyl] acetate?
The InChIKey is VDKGUYHRCVNYMK-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H27N3O5/c1-4-34-25-15-9-12-22(27(25)35-19(3)33)28-31(18(2)32)29-26(36-28)16-17-30-23-13-7-5-10-20(23)21-11-6-8-14-24(21)30/h5-15,28H,4,16-17H2,1-3H3/t28-/m1/s1.
What are the key properties of [2-[(2R)-3-acetyl-5-(2-carbazol-9-ylethyl)-2H-1,3,4-oxadiazol-2-yl]-6-ethoxyphenyl] acetate?
[2-[(2R)-3-acetyl-5-(2-carbazol-9-ylethyl)-2H-1,3,4-oxadiazol-2-yl]-6-ethoxyphenyl] acetate has a molecular weight of 485.54 g/mol, XLogP of 5.40, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R)-3-acetyl-5-(2-carbazol-9-ylethyl)-2H-1,3,4-oxadiazol-2-yl]-6-ethoxyphenyl] acetate is sourced from PubChem (CID 92712742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).