6,7,8,9-tetrahydrodibenzofuran-2-yl 4-(3,5-dimethylpyrazol-1-yl)benzoate

C24H22N2O3 — CID 2547635

IUPAC6,7,8,9-tetrahydrodibenzofuran-2-yl 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1cc(C)n(-c2ccc(C(=O)Oc3ccc4oc5c(c4c3)CCCC5)cc2)n1
InChIInChI=1S/C24H22N2O3/c1-15-13-16(2)26(25-15)18-9-7-17(8-10-18)24(27)28-19-11-12-23-21(14-19)20-5-3-4-6-22(20)29-23/h7-14H,3-6H2,1-2H3
InChIKeyAGENTFOYPZOAMC-UHFFFAOYSA-N
MW386.45 g/mol
LogP5.33
Rot. Bonds3

About 6,7,8,9-tetrahydrodibenzofuran-2-yl 4-(3,5-dimethylpyrazol-1-yl)benzoate

6,7,8,9-tetrahydrodibenzofuran-2-yl 4-(3,5-dimethylpyrazol-1-yl)benzoate (PubChem CID 2547635) has the molecular formula C24H22N2O3 and a molecular weight of 386.45 g/mol. Its IUPAC name is 6,7,8,9-tetrahydrodibenzofuran-2-yl 4-(3,5-dimethylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Name6,7,8,9-tetrahydrodibenzofuran-2-yl 4-(3,5-dimethylpyrazol-1-yl)benzoate
PubChem CID2547635
Molecular FormulaC24H22N2O3
Molecular Weight386.45 g/mol
Exact Mass386.16
IUPAC Name6,7,8,9-tetrahydrodibenzofuran-2-yl 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1cc(C)n(-c2ccc(C(=O)Oc3ccc4oc5c(c4c3)CCCC5)cc2)n1
InChIInChI=1S/C24H22N2O3/c1-15-13-16(2)26(25-15)18-9-7-17(8-10-18)24(27)28-19-11-12-23-21(14-19)20-5-3-4-6-22(20)29-23/h7-14H,3-6H2,1-2H3
InChIKeyAGENTFOYPZOAMC-UHFFFAOYSA-N
XLogP5.33
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.45
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 6,7,8,9-tetrahydrodibenzofuran-2-yl 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The IUPAC name of 6,7,8,9-tetrahydrodibenzofuran-2-yl 4-(3,5-dimethylpyrazol-1-yl)benzoate (CID 2547635) is 6,7,8,9-tetrahydrodibenzofuran-2-yl 4-(3,5-dimethylpyrazol-1-yl)benzoate.
What is the SMILES notation for 6,7,8,9-tetrahydrodibenzofuran-2-yl 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The canonical SMILES for 6,7,8,9-tetrahydrodibenzofuran-2-yl 4-(3,5-dimethylpyrazol-1-yl)benzoate is Cc1cc(C)n(-c2ccc(C(=O)Oc3ccc4oc5c(c4c3)CCCC5)cc2)n1.
What is the InChIKey of 6,7,8,9-tetrahydrodibenzofuran-2-yl 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The InChIKey is AGENTFOYPZOAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O3/c1-15-13-16(2)26(25-15)18-9-7-17(8-10-18)24(27)28-19-11-12-23-21(14-19)20-5-3-4-6-22(20)29-23/h7-14H,3-6H2,1-2H3.
What are the key properties of 6,7,8,9-tetrahydrodibenzofuran-2-yl 4-(3,5-dimethylpyrazol-1-yl)benzoate?
6,7,8,9-tetrahydrodibenzofuran-2-yl 4-(3,5-dimethylpyrazol-1-yl)benzoate has a molecular weight of 386.45 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,8,9-tetrahydrodibenzofuran-2-yl 4-(3,5-dimethylpyrazol-1-yl)benzoate is sourced from PubChem (CID 2547635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).