2-(2-hydroxyethylamino)-8-methoxy-7-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-6-methylnaphthalene-1,4-dione

C26H23NO7 — CID 23635168

IUPAC2-(2-hydroxyethylamino)-8-methoxy-7-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-6-methylnaphthalene-1,4-dione
SMILESCOc1cc(C)cc2c1C(=O)C=C(c1c(C)cc3c(c1OC)C(=O)C(NCCO)=CC3=O)C2=O
InChIInChI=1S/C26H23NO7/c1-12-7-15-22(20(8-12)33-3)19(30)10-16(24(15)31)21-13(2)9-14-18(29)11-17(27-5-6-28)25(32)23(14)26(21)34-4/h7-11,27-28H,5-6H2,1-4H3
InChIKeyDEMIZMRZDIXXNU-UHFFFAOYSA-N
MW461.47 g/mol
LogP2.63
Rot. Bonds6

About 2-(2-hydroxyethylamino)-8-methoxy-7-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-6-methylnaphthalene-1,4-dione

2-(2-hydroxyethylamino)-8-methoxy-7-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-6-methylnaphthalene-1,4-dione (PubChem CID 23635168) has the molecular formula C26H23NO7 and a molecular weight of 461.47 g/mol. Its IUPAC name is 2-(2-hydroxyethylamino)-8-methoxy-7-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-6-methylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-(2-hydroxyethylamino)-8-methoxy-7-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-6-methylnaphthalene-1,4-dione
PubChem CID23635168
Molecular FormulaC26H23NO7
Molecular Weight461.47 g/mol
Exact Mass461.15
IUPAC Name2-(2-hydroxyethylamino)-8-methoxy-7-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-6-methylnaphthalene-1,4-dione
SMILESCOc1cc(C)cc2c1C(=O)C=C(c1c(C)cc3c(c1OC)C(=O)C(NCCO)=CC3=O)C2=O
InChIInChI=1S/C26H23NO7/c1-12-7-15-22(20(8-12)33-3)19(30)10-16(24(15)31)21-13(2)9-14-18(29)11-17(27-5-6-28)25(32)23(14)26(21)34-4/h7-11,27-28H,5-6H2,1-4H3
InChIKeyDEMIZMRZDIXXNU-UHFFFAOYSA-N
XLogP2.63
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethylamino)-8-methoxy-7-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-6-methylnaphthalene-1,4-dione?
The IUPAC name of 2-(2-hydroxyethylamino)-8-methoxy-7-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-6-methylnaphthalene-1,4-dione (CID 23635168) is 2-(2-hydroxyethylamino)-8-methoxy-7-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-6-methylnaphthalene-1,4-dione.
What is the SMILES notation for 2-(2-hydroxyethylamino)-8-methoxy-7-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-6-methylnaphthalene-1,4-dione?
The canonical SMILES for 2-(2-hydroxyethylamino)-8-methoxy-7-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-6-methylnaphthalene-1,4-dione is COc1cc(C)cc2c1C(=O)C=C(c1c(C)cc3c(c1OC)C(=O)C(NCCO)=CC3=O)C2=O.
What is the InChIKey of 2-(2-hydroxyethylamino)-8-methoxy-7-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-6-methylnaphthalene-1,4-dione?
The InChIKey is DEMIZMRZDIXXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO7/c1-12-7-15-22(20(8-12)33-3)19(30)10-16(24(15)31)21-13(2)9-14-18(29)11-17(27-5-6-28)25(32)23(14)26(21)34-4/h7-11,27-28H,5-6H2,1-4H3.
What are the key properties of 2-(2-hydroxyethylamino)-8-methoxy-7-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-6-methylnaphthalene-1,4-dione?
2-(2-hydroxyethylamino)-8-methoxy-7-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-6-methylnaphthalene-1,4-dione has a molecular weight of 461.47 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethylamino)-8-methoxy-7-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-6-methylnaphthalene-1,4-dione is sourced from PubChem (CID 23635168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).