ethane;(11-hydroxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl) acetate

C20H23NO3 — CID 153398831

IUPACethane;(11-hydroxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl) acetate
SMILESCC.CC(=O)Oc1ccc2c(c1O)-c1cccc3c1C(C2)NCC3
InChIInChI=1S/C18H17NO3.C2H6/c1-10(20)22-15-6-5-12-9-14-16-11(7-8-19-14)3-2-4-13(16)17(12)18(15)21;1-2/h2-6,14,19,21H,7-9H2,1H3;1-2H3
InChIKeyAXBKXQFOAPVWDC-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.75
Rot. Bonds1

About ethane;(11-hydroxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl) acetate

ethane;(11-hydroxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl) acetate (PubChem CID 153398831) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is ethane;(11-hydroxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl) acetate.

Molecular Properties

Compound Nameethane;(11-hydroxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl) acetate
PubChem CID153398831
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Nameethane;(11-hydroxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl) acetate
SMILESCC.CC(=O)Oc1ccc2c(c1O)-c1cccc3c1C(C2)NCC3
InChIInChI=1S/C18H17NO3.C2H6/c1-10(20)22-15-6-5-12-9-14-16-11(7-8-19-14)3-2-4-13(16)17(12)18(15)21;1-2/h2-6,14,19,21H,7-9H2,1H3;1-2H3
InChIKeyAXBKXQFOAPVWDC-UHFFFAOYSA-N
XLogP3.75
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 ethane;(11-hydroxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl) acetate?
The IUPAC name of ethane;(11-hydroxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl) acetate (CID 153398831) is ethane;(11-hydroxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl) acetate.
What is the SMILES notation for ethane;(11-hydroxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl) acetate?
The canonical SMILES for ethane;(11-hydroxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl) acetate is CC.CC(=O)Oc1ccc2c(c1O)-c1cccc3c1C(C2)NCC3.
What is the InChIKey of ethane;(11-hydroxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl) acetate?
The InChIKey is AXBKXQFOAPVWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3.C2H6/c1-10(20)22-15-6-5-12-9-14-16-11(7-8-19-14)3-2-4-13(16)17(12)18(15)21;1-2/h2-6,14,19,21H,7-9H2,1H3;1-2H3.
What are the key properties of ethane;(11-hydroxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl) acetate?
ethane;(11-hydroxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl) acetate has a molecular weight of 325.41 g/mol, XLogP of 3.75, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(11-hydroxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl) acetate is sourced from PubChem (CID 153398831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).