ethyl 2,4-dimethyl-6,11-dioxotetracene-5-carboxylate

C23H18O4 — CID 101115860

IUPACethyl 2,4-dimethyl-6,11-dioxotetracene-5-carboxylate
SMILESCCOC(=O)c1c2c(cc3cc(C)cc(C)c13)C(=O)c1ccccc1C2=O
InChIInChI=1S/C23H18O4/c1-4-27-23(26)20-18-13(3)9-12(2)10-14(18)11-17-19(20)22(25)16-8-6-5-7-15(16)21(17)24/h5-11H,4H2,1-3H3
InChIKeyLVORDYAHXPAGSV-UHFFFAOYSA-N
MW358.39 g/mol
LogP4.41
Rot. Bonds2

About ethyl 2,4-dimethyl-6,11-dioxotetracene-5-carboxylate

ethyl 2,4-dimethyl-6,11-dioxotetracene-5-carboxylate (PubChem CID 101115860) has the molecular formula C23H18O4 and a molecular weight of 358.39 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-6,11-dioxotetracene-5-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-6,11-dioxotetracene-5-carboxylate
PubChem CID101115860
Molecular FormulaC23H18O4
Molecular Weight358.39 g/mol
Exact Mass358.12
IUPAC Nameethyl 2,4-dimethyl-6,11-dioxotetracene-5-carboxylate
SMILESCCOC(=O)c1c2c(cc3cc(C)cc(C)c13)C(=O)c1ccccc1C2=O
InChIInChI=1S/C23H18O4/c1-4-27-23(26)20-18-13(3)9-12(2)10-14(18)11-17-19(20)22(25)16-8-6-5-7-15(16)21(17)24/h5-11H,4H2,1-3H3
InChIKeyLVORDYAHXPAGSV-UHFFFAOYSA-N
XLogP4.41
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-bromo-6,11-dioxotetracene-5-carboxylate
CID 11327304
ethyl 11-oxobenzo[b]fluorene-10-carboxylate
CID 10946575
ethyl 1,3-dichloro-6,11-dioxotetracene-5-carboxylate
CID 101115879
ethyl 1-bromo-6,11-dioxotetracene-5-carboxylate
CID 101115877
ethyl 17,24-dioxo-15-azahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16(25),18,20,22-dodecaene-26-carboxylate
CID 10455426
ethyl 3-benzyl-2-methyl-4-oxoindeno[2,1-b]pyrrole-1-carboxylate
CID 14341438
ethyl 4,9-dioxo-2-phenylbenzo[f][1]benzofuran-3-carboxylate
CID 822829
ethyl 2-methoxy-6,11-dioxobenzo[b]acridine-12-carboxylate
CID 15417172
ethyl 2-(chloromethyl)-4,9-dioxo-1H-benzo[f]indole-3-carboxylate
CID 10710625
1-(hydroxymethyl)-3-methylanthracene-9,10-dione
CID 44633964
diethyl 2-naphthalen-1-ylazulene-1,3-dicarboxylate
CID 10834680
ethyl 1-hydroxy-3-oxoindene-2-carboxylate
CID 54678237

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-6,11-dioxotetracene-5-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-6,11-dioxotetracene-5-carboxylate (CID 101115860) is ethyl 2,4-dimethyl-6,11-dioxotetracene-5-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-6,11-dioxotetracene-5-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-6,11-dioxotetracene-5-carboxylate is CCOC(=O)c1c2c(cc3cc(C)cc(C)c13)C(=O)c1ccccc1C2=O.
What is the InChIKey of ethyl 2,4-dimethyl-6,11-dioxotetracene-5-carboxylate?
The InChIKey is LVORDYAHXPAGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O4/c1-4-27-23(26)20-18-13(3)9-12(2)10-14(18)11-17-19(20)22(25)16-8-6-5-7-15(16)21(17)24/h5-11H,4H2,1-3H3.
What are the key properties of ethyl 2,4-dimethyl-6,11-dioxotetracene-5-carboxylate?
ethyl 2,4-dimethyl-6,11-dioxotetracene-5-carboxylate has a molecular weight of 358.39 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-6,11-dioxotetracene-5-carboxylate is sourced from PubChem (CID 101115860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).