2-(2-fluoroethoxy)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol

C21H24FNO3 — CID 75967295

IUPAC2-(2-fluoroethoxy)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol
SMILESCCCN1CCc2cc(OCCF)cc3c2C1Cc1ccc(O)c(O)c1-3
InChIInChI=1S/C21H24FNO3/c1-2-7-23-8-5-14-10-15(26-9-6-22)12-16-19(14)17(23)11-13-3-4-18(24)21(25)20(13)16/h3-4,10,12,17,24-25H,2,5-9,11H2,1H3
InChIKeyBVBIAGFWBHXIBM-UHFFFAOYSA-N
MW357.43 g/mol
LogP3.98
Rot. Bonds5

About 2-(2-fluoroethoxy)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol

2-(2-fluoroethoxy)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol (PubChem CID 75967295) has the molecular formula C21H24FNO3 and a molecular weight of 357.43 g/mol. Its IUPAC name is 2-(2-fluoroethoxy)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol.

Molecular Properties

Compound Name2-(2-fluoroethoxy)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol
PubChem CID75967295
Molecular FormulaC21H24FNO3
Molecular Weight357.43 g/mol
Exact Mass357.17
IUPAC Name2-(2-fluoroethoxy)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol
SMILESCCCN1CCc2cc(OCCF)cc3c2C1Cc1ccc(O)c(O)c1-3
InChIInChI=1S/C21H24FNO3/c1-2-7-23-8-5-14-10-15(26-9-6-22)12-16-19(14)17(23)11-13-3-4-18(24)21(25)20(13)16/h3-4,10,12,17,24-25H,2,5-9,11H2,1H3
InChIKeyBVBIAGFWBHXIBM-UHFFFAOYSA-N
XLogP3.98
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoroethoxy)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol?
The IUPAC name of 2-(2-fluoroethoxy)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol (CID 75967295) is 2-(2-fluoroethoxy)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol.
What is the SMILES notation for 2-(2-fluoroethoxy)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol?
The canonical SMILES for 2-(2-fluoroethoxy)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol is CCCN1CCc2cc(OCCF)cc3c2C1Cc1ccc(O)c(O)c1-3.
What is the InChIKey of 2-(2-fluoroethoxy)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol?
The InChIKey is BVBIAGFWBHXIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO3/c1-2-7-23-8-5-14-10-15(26-9-6-22)12-16-19(14)17(23)11-13-3-4-18(24)21(25)20(13)16/h3-4,10,12,17,24-25H,2,5-9,11H2,1H3.
What are the key properties of 2-(2-fluoroethoxy)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol?
2-(2-fluoroethoxy)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol has a molecular weight of 357.43 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoroethoxy)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol is sourced from PubChem (CID 75967295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).