ethyl 3-bromo-6,11-dioxotetracene-5-carboxylate

C21H13BrO4 — CID 11327304

IUPACethyl 3-bromo-6,11-dioxotetracene-5-carboxylate
SMILESCCOC(=O)c1c2c(cc3ccc(Br)cc13)C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H13BrO4/c1-2-26-21(25)18-15-10-12(22)8-7-11(15)9-16-17(18)20(24)14-6-4-3-5-13(14)19(16)23/h3-10H,2H2,1H3
InChIKeyYVGZSSOBEYOKBQ-UHFFFAOYSA-N
MW409.24 g/mol
LogP4.55
Rot. Bonds2

About ethyl 3-bromo-6,11-dioxotetracene-5-carboxylate

ethyl 3-bromo-6,11-dioxotetracene-5-carboxylate (PubChem CID 11327304) has the molecular formula C21H13BrO4 and a molecular weight of 409.24 g/mol. Its IUPAC name is ethyl 3-bromo-6,11-dioxotetracene-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-bromo-6,11-dioxotetracene-5-carboxylate
PubChem CID11327304
Molecular FormulaC21H13BrO4
Molecular Weight409.24 g/mol
Exact Mass408.00
IUPAC Nameethyl 3-bromo-6,11-dioxotetracene-5-carboxylate
SMILESCCOC(=O)c1c2c(cc3ccc(Br)cc13)C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H13BrO4/c1-2-26-21(25)18-15-10-12(22)8-7-11(15)9-16-17(18)20(24)14-6-4-3-5-13(14)19(16)23/h3-10H,2H2,1H3
InChIKeyYVGZSSOBEYOKBQ-UHFFFAOYSA-N
XLogP4.55
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.24
LogP ≤ 54.55
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 11-oxobenzo[b]fluorene-10-carboxylate
CID 10946575
ethyl 1-bromo-6,11-dioxotetracene-5-carboxylate
CID 101115877
ethyl 2,4-dimethyl-6,11-dioxotetracene-5-carboxylate
CID 101115860
ethyl 1,3-dichloro-6,11-dioxotetracene-5-carboxylate
CID 101115879
ethyl 2-methoxy-6,11-dioxobenzo[b]acridine-12-carboxylate
CID 15417172
methyl 2-ethyl-6,11-dioxotetracene-1-carboxylate
CID 10759860
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
diethyl 2-naphthalen-1-ylazulene-1,3-dicarboxylate
CID 10834680
diethyl 1-(4-bromophenyl)-4-phenylnaphthalene-2,3-dicarboxylate
CID 135018432
ethyl 2-anilino-6-bromo-4-chloroquinoline-3-carboxylate
CID 58180803
ethyl 4,9-dioxo-2-phenylbenzo[f][1]benzofuran-3-carboxylate
CID 822829
ethyl 4-bromo-2-naphthalen-2-ylbenzoate
CID 121421560

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-6,11-dioxotetracene-5-carboxylate?
The IUPAC name of ethyl 3-bromo-6,11-dioxotetracene-5-carboxylate (CID 11327304) is ethyl 3-bromo-6,11-dioxotetracene-5-carboxylate.
What is the SMILES notation for ethyl 3-bromo-6,11-dioxotetracene-5-carboxylate?
The canonical SMILES for ethyl 3-bromo-6,11-dioxotetracene-5-carboxylate is CCOC(=O)c1c2c(cc3ccc(Br)cc13)C(=O)c1ccccc1C2=O.
What is the InChIKey of ethyl 3-bromo-6,11-dioxotetracene-5-carboxylate?
The InChIKey is YVGZSSOBEYOKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrO4/c1-2-26-21(25)18-15-10-12(22)8-7-11(15)9-16-17(18)20(24)14-6-4-3-5-13(14)19(16)23/h3-10H,2H2,1H3.
What are the key properties of ethyl 3-bromo-6,11-dioxotetracene-5-carboxylate?
ethyl 3-bromo-6,11-dioxotetracene-5-carboxylate has a molecular weight of 409.24 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-6,11-dioxotetracene-5-carboxylate is sourced from PubChem (CID 11327304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).