ethyl 5-(4,8-dimethoxy-9,10-dioxoanthracen-2-yl)-3-oxopentanoate

C23H22O7 — CID 95931140

IUPACethyl 5-(4,8-dimethoxy-9,10-dioxoanthracen-2-yl)-3-oxopentanoate
SMILESCCOC(=O)CC(=O)CCc1cc(OC)c2c(c1)C(=O)c1c(OC)cccc1C2=O
InChIInChI=1S/C23H22O7/c1-4-30-19(25)12-14(24)9-8-13-10-16-21(18(11-13)29-3)22(26)15-6-5-7-17(28-2)20(15)23(16)27/h5-7,10-11H,4,8-9,12H2,1-3H3
InChIKeyNSGFMZODDACTEL-UHFFFAOYSA-N
MW410.42 g/mol
LogP2.93
Rot. Bonds8

About ethyl 5-(4,8-dimethoxy-9,10-dioxoanthracen-2-yl)-3-oxopentanoate

ethyl 5-(4,8-dimethoxy-9,10-dioxoanthracen-2-yl)-3-oxopentanoate (PubChem CID 95931140) has the molecular formula C23H22O7 and a molecular weight of 410.42 g/mol. Its IUPAC name is ethyl 5-(4,8-dimethoxy-9,10-dioxoanthracen-2-yl)-3-oxopentanoate.

Molecular Properties

Compound Nameethyl 5-(4,8-dimethoxy-9,10-dioxoanthracen-2-yl)-3-oxopentanoate
PubChem CID95931140
Molecular FormulaC23H22O7
Molecular Weight410.42 g/mol
Exact Mass410.14
IUPAC Nameethyl 5-(4,8-dimethoxy-9,10-dioxoanthracen-2-yl)-3-oxopentanoate
SMILESCCOC(=O)CC(=O)CCc1cc(OC)c2c(c1)C(=O)c1c(OC)cccc1C2=O
InChIInChI=1S/C23H22O7/c1-4-30-19(25)12-14(24)9-8-13-10-16-21(18(11-13)29-3)22(26)15-6-5-7-17(28-2)20(15)23(16)27/h5-7,10-11H,4,8-9,12H2,1-3H3
InChIKeyNSGFMZODDACTEL-UHFFFAOYSA-N
XLogP2.93
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-hydroxy-5-methoxy-9,10-dioxoanthracene-2-carboxylate
CID 134937894
ethyl 5-(6-methoxynaphthalen-2-yl)-3-oxopentanoate
CID 66687162
ethyl 2-(9,10-dioxoanthracen-1-yl)oxyacetate
CID 11289858
1,5-dimethoxyfluoren-9-one
CID 19594782
ethyl 3-(3-amino-4,5-dimethoxyphenyl)propanoate
CID 59324566
dimethyl 2-[(1,4,5-trimethoxy-9,10-dioxoanthracen-2-yl)methyl]butanedioate
CID 23349622
ethyl 3-[4-[1-methoxy-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]propanoate
CID 18188838
4-(5-ethoxy-3,5-dioxopentyl)benzoic acid
CID 102330010
4-chloro-N-(4,5-dimethoxy-9,10-dioxoanthracen-2-yl)butanamide
CID 72944134
methyl 2-(1,4-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)acetate
CID 95931027
dimethyl 5-methoxy-1,4-dioxonaphthalene-2,3-dicarboxylate
CID 10470278
ethyl 5-(furan-2-yl)-3-oxopentanoate
CID 10846117

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4,8-dimethoxy-9,10-dioxoanthracen-2-yl)-3-oxopentanoate?
The IUPAC name of ethyl 5-(4,8-dimethoxy-9,10-dioxoanthracen-2-yl)-3-oxopentanoate (CID 95931140) is ethyl 5-(4,8-dimethoxy-9,10-dioxoanthracen-2-yl)-3-oxopentanoate.
What is the SMILES notation for ethyl 5-(4,8-dimethoxy-9,10-dioxoanthracen-2-yl)-3-oxopentanoate?
The canonical SMILES for ethyl 5-(4,8-dimethoxy-9,10-dioxoanthracen-2-yl)-3-oxopentanoate is CCOC(=O)CC(=O)CCc1cc(OC)c2c(c1)C(=O)c1c(OC)cccc1C2=O.
What is the InChIKey of ethyl 5-(4,8-dimethoxy-9,10-dioxoanthracen-2-yl)-3-oxopentanoate?
The InChIKey is NSGFMZODDACTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O7/c1-4-30-19(25)12-14(24)9-8-13-10-16-21(18(11-13)29-3)22(26)15-6-5-7-17(28-2)20(15)23(16)27/h5-7,10-11H,4,8-9,12H2,1-3H3.
What are the key properties of ethyl 5-(4,8-dimethoxy-9,10-dioxoanthracen-2-yl)-3-oxopentanoate?
ethyl 5-(4,8-dimethoxy-9,10-dioxoanthracen-2-yl)-3-oxopentanoate has a molecular weight of 410.42 g/mol, XLogP of 2.93, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4,8-dimethoxy-9,10-dioxoanthracen-2-yl)-3-oxopentanoate is sourced from PubChem (CID 95931140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).