ethyl 1,3-dichloro-6,11-dioxotetracene-5-carboxylate

C21H12Cl2O4 — CID 101115879

IUPACethyl 1,3-dichloro-6,11-dioxotetracene-5-carboxylate
SMILESCCOC(=O)c1c2c(cc3c(Cl)cc(Cl)cc13)C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H12Cl2O4/c1-2-27-21(26)18-14-7-10(22)8-16(23)13(14)9-15-17(18)20(25)12-6-4-3-5-11(12)19(15)24/h3-9H,2H2,1H3
InChIKeyKPUVRLLIHWGNHQ-UHFFFAOYSA-N
MW399.23 g/mol
LogP5.10
Rot. Bonds2

About ethyl 1,3-dichloro-6,11-dioxotetracene-5-carboxylate

ethyl 1,3-dichloro-6,11-dioxotetracene-5-carboxylate (PubChem CID 101115879) has the molecular formula C21H12Cl2O4 and a molecular weight of 399.23 g/mol. Its IUPAC name is ethyl 1,3-dichloro-6,11-dioxotetracene-5-carboxylate.

Molecular Properties

Compound Nameethyl 1,3-dichloro-6,11-dioxotetracene-5-carboxylate
PubChem CID101115879
Molecular FormulaC21H12Cl2O4
Molecular Weight399.23 g/mol
Exact Mass398.01
IUPAC Nameethyl 1,3-dichloro-6,11-dioxotetracene-5-carboxylate
SMILESCCOC(=O)c1c2c(cc3c(Cl)cc(Cl)cc13)C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H12Cl2O4/c1-2-27-21(26)18-14-7-10(22)8-16(23)13(14)9-15-17(18)20(25)12-6-4-3-5-11(12)19(15)24/h3-9H,2H2,1H3
InChIKeyKPUVRLLIHWGNHQ-UHFFFAOYSA-N
XLogP5.10
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.23
LogP ≤ 55.10
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 1-bromo-6,11-dioxotetracene-5-carboxylate
CID 101115877
ethyl 3-bromo-6,11-dioxotetracene-5-carboxylate
CID 11327304
ethyl 11-oxobenzo[b]fluorene-10-carboxylate
CID 10946575
ethyl 2,4-dimethyl-6,11-dioxotetracene-5-carboxylate
CID 101115860
ethyl 2,4,6-trichlorobenzoate
CID 91733956
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
ethyl 3,5-dichloro-2-methylbenzoate
CID 82883321
diethyl 2-chloro-4-phenylazulene-1,3-dicarboxylate
CID 10500140
ethyl 2-bromo-4,6-dichlorobenzoate
CID 165358373
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 2-[2,6-dichloro-4-[(1,3-dioxoinden-2-ylidene)methyl]phenoxy]acetate
CID 1324447

Frequently Asked Questions

What is the IUPAC name of ethyl 1,3-dichloro-6,11-dioxotetracene-5-carboxylate?
The IUPAC name of ethyl 1,3-dichloro-6,11-dioxotetracene-5-carboxylate (CID 101115879) is ethyl 1,3-dichloro-6,11-dioxotetracene-5-carboxylate.
What is the SMILES notation for ethyl 1,3-dichloro-6,11-dioxotetracene-5-carboxylate?
The canonical SMILES for ethyl 1,3-dichloro-6,11-dioxotetracene-5-carboxylate is CCOC(=O)c1c2c(cc3c(Cl)cc(Cl)cc13)C(=O)c1ccccc1C2=O.
What is the InChIKey of ethyl 1,3-dichloro-6,11-dioxotetracene-5-carboxylate?
The InChIKey is KPUVRLLIHWGNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl2O4/c1-2-27-21(26)18-14-7-10(22)8-16(23)13(14)9-15-17(18)20(25)12-6-4-3-5-11(12)19(15)24/h3-9H,2H2,1H3.
What are the key properties of ethyl 1,3-dichloro-6,11-dioxotetracene-5-carboxylate?
ethyl 1,3-dichloro-6,11-dioxotetracene-5-carboxylate has a molecular weight of 399.23 g/mol, XLogP of 5.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,3-dichloro-6,11-dioxotetracene-5-carboxylate is sourced from PubChem (CID 101115879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).