6,7,8,9-tetrahydrodibenzofuran-2-yl 3-(2-amino-2-oxoethoxy)benzoate

C21H19NO5 — CID 35738639

IUPAC6,7,8,9-tetrahydrodibenzofuran-2-yl 3-(2-amino-2-oxoethoxy)benzoate
SMILESNC(=O)COc1cccc(C(=O)Oc2ccc3oc4c(c3c2)CCCC4)c1
InChIInChI=1S/C21H19NO5/c22-20(23)12-25-14-5-3-4-13(10-14)21(24)26-15-8-9-19-17(11-15)16-6-1-2-7-18(16)27-19/h3-5,8-11H,1-2,6-7,12H2,(H2,22,23)
InChIKeyMDCZVVVLAHLOSR-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.39
Rot. Bonds5

About 6,7,8,9-tetrahydrodibenzofuran-2-yl 3-(2-amino-2-oxoethoxy)benzoate

6,7,8,9-tetrahydrodibenzofuran-2-yl 3-(2-amino-2-oxoethoxy)benzoate (PubChem CID 35738639) has the molecular formula C21H19NO5 and a molecular weight of 365.39 g/mol. Its IUPAC name is 6,7,8,9-tetrahydrodibenzofuran-2-yl 3-(2-amino-2-oxoethoxy)benzoate.

Molecular Properties

Compound Name6,7,8,9-tetrahydrodibenzofuran-2-yl 3-(2-amino-2-oxoethoxy)benzoate
PubChem CID35738639
Molecular FormulaC21H19NO5
Molecular Weight365.39 g/mol
Exact Mass365.13
IUPAC Name6,7,8,9-tetrahydrodibenzofuran-2-yl 3-(2-amino-2-oxoethoxy)benzoate
SMILESNC(=O)COc1cccc(C(=O)Oc2ccc3oc4c(c3c2)CCCC4)c1
InChIInChI=1S/C21H19NO5/c22-20(23)12-25-14-5-3-4-13(10-14)21(24)26-15-8-9-19-17(11-15)16-6-1-2-7-18(16)27-19/h3-5,8-11H,1-2,6-7,12H2,(H2,22,23)
InChIKeyMDCZVVVLAHLOSR-UHFFFAOYSA-N
XLogP3.39
TPSA91.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.39
H-Bond Donors ≤ 51
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 3-(2-amino-2-oxoethoxy)benzoate?
The IUPAC name of 6,7,8,9-tetrahydrodibenzofuran-2-yl 3-(2-amino-2-oxoethoxy)benzoate (CID 35738639) is 6,7,8,9-tetrahydrodibenzofuran-2-yl 3-(2-amino-2-oxoethoxy)benzoate.
What is the SMILES notation for 6,7,8,9-tetrahydrodibenzofuran-2-yl 3-(2-amino-2-oxoethoxy)benzoate?
The canonical SMILES for 6,7,8,9-tetrahydrodibenzofuran-2-yl 3-(2-amino-2-oxoethoxy)benzoate is NC(=O)COc1cccc(C(=O)Oc2ccc3oc4c(c3c2)CCCC4)c1.
What is the InChIKey of 6,7,8,9-tetrahydrodibenzofuran-2-yl 3-(2-amino-2-oxoethoxy)benzoate?
The InChIKey is MDCZVVVLAHLOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5/c22-20(23)12-25-14-5-3-4-13(10-14)21(24)26-15-8-9-19-17(11-15)16-6-1-2-7-18(16)27-19/h3-5,8-11H,1-2,6-7,12H2,(H2,22,23).
What are the key properties of 6,7,8,9-tetrahydrodibenzofuran-2-yl 3-(2-amino-2-oxoethoxy)benzoate?
6,7,8,9-tetrahydrodibenzofuran-2-yl 3-(2-amino-2-oxoethoxy)benzoate has a molecular weight of 365.39 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,8,9-tetrahydrodibenzofuran-2-yl 3-(2-amino-2-oxoethoxy)benzoate is sourced from PubChem (CID 35738639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).