ethyl 2-[[8-methoxy-7-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-6-methyl-1,4-dioxonaphthalen-2-yl]amino]acetate

C28H25NO8 — CID 25111916

IUPACethyl 2-[[8-methoxy-7-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-6-methyl-1,4-dioxonaphthalen-2-yl]amino]acetate
SMILESCCOC(=O)CNC1=CC(=O)c2cc(C)c(C3=CC(=O)c4c(OC)cc(C)cc4C3=O)c(OC)c2C1=O
InChIInChI=1S/C28H25NO8/c1-6-37-22(32)12-29-18-11-19(30)15-9-14(3)23(28(36-5)25(15)27(18)34)17-10-20(31)24-16(26(17)33)7-13(2)8-21(24)35-4/h7-11,29H,6,12H2,1-5H3
InChIKeyONDGEEFUNAPVPX-UHFFFAOYSA-N
MW503.51 g/mol
LogP3.20
Rot. Bonds7

About ethyl 2-[[8-methoxy-7-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-6-methyl-1,4-dioxonaphthalen-2-yl]amino]acetate

ethyl 2-[[8-methoxy-7-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-6-methyl-1,4-dioxonaphthalen-2-yl]amino]acetate (PubChem CID 25111916) has the molecular formula C28H25NO8 and a molecular weight of 503.51 g/mol. Its IUPAC name is ethyl 2-[[8-methoxy-7-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-6-methyl-1,4-dioxonaphthalen-2-yl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[8-methoxy-7-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-6-methyl-1,4-dioxonaphthalen-2-yl]amino]acetate
PubChem CID25111916
Molecular FormulaC28H25NO8
Molecular Weight503.51 g/mol
Exact Mass503.16
IUPAC Nameethyl 2-[[8-methoxy-7-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-6-methyl-1,4-dioxonaphthalen-2-yl]amino]acetate
SMILESCCOC(=O)CNC1=CC(=O)c2cc(C)c(C3=CC(=O)c4c(OC)cc(C)cc4C3=O)c(OC)c2C1=O
InChIInChI=1S/C28H25NO8/c1-6-37-22(32)12-29-18-11-19(30)15-9-14(3)23(28(36-5)25(15)27(18)34)17-10-20(31)24-16(26(17)33)7-13(2)8-21(24)35-4/h7-11,29H,6,12H2,1-5H3
InChIKeyONDGEEFUNAPVPX-UHFFFAOYSA-N
XLogP3.20
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.51
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 ethyl 2-[[8-methoxy-7-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-6-methyl-1,4-dioxonaphthalen-2-yl]amino]acetate?
The IUPAC name of ethyl 2-[[8-methoxy-7-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-6-methyl-1,4-dioxonaphthalen-2-yl]amino]acetate (CID 25111916) is ethyl 2-[[8-methoxy-7-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-6-methyl-1,4-dioxonaphthalen-2-yl]amino]acetate.
What is the SMILES notation for ethyl 2-[[8-methoxy-7-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-6-methyl-1,4-dioxonaphthalen-2-yl]amino]acetate?
The canonical SMILES for ethyl 2-[[8-methoxy-7-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-6-methyl-1,4-dioxonaphthalen-2-yl]amino]acetate is CCOC(=O)CNC1=CC(=O)c2cc(C)c(C3=CC(=O)c4c(OC)cc(C)cc4C3=O)c(OC)c2C1=O.
What is the InChIKey of ethyl 2-[[8-methoxy-7-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-6-methyl-1,4-dioxonaphthalen-2-yl]amino]acetate?
The InChIKey is ONDGEEFUNAPVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO8/c1-6-37-22(32)12-29-18-11-19(30)15-9-14(3)23(28(36-5)25(15)27(18)34)17-10-20(31)24-16(26(17)33)7-13(2)8-21(24)35-4/h7-11,29H,6,12H2,1-5H3.
What are the key properties of ethyl 2-[[8-methoxy-7-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-6-methyl-1,4-dioxonaphthalen-2-yl]amino]acetate?
ethyl 2-[[8-methoxy-7-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-6-methyl-1,4-dioxonaphthalen-2-yl]amino]acetate has a molecular weight of 503.51 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[8-methoxy-7-(5-methoxy-7-methyl-1,4-dioxonaphthalen-2-yl)-6-methyl-1,4-dioxonaphthalen-2-yl]amino]acetate is sourced from PubChem (CID 25111916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).