dimethyl 5,8-dioxo-4,9-diphenyl-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate

C29H22O6 — CID 162656615

IUPACdimethyl 5,8-dioxo-4,9-diphenyl-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2c(c(-c3ccccc3)c3c(c2-c2ccccc2)C(=O)C=CC3=O)C1
InChIInChI=1S/C29H22O6/c1-34-27(32)29(28(33)35-2)15-19-20(16-29)24(18-11-7-4-8-12-18)26-22(31)14-13-21(30)25(26)23(19)17-9-5-3-6-10-17/h3-14H,15-16H2,1-2H3
InChIKeyJXQDGNCVIZOGRU-UHFFFAOYSA-N
MW466.49 g/mol
LogP4.39
Rot. Bonds4

About dimethyl 5,8-dioxo-4,9-diphenyl-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate

dimethyl 5,8-dioxo-4,9-diphenyl-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate (PubChem CID 162656615) has the molecular formula C29H22O6 and a molecular weight of 466.49 g/mol. Its IUPAC name is dimethyl 5,8-dioxo-4,9-diphenyl-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5,8-dioxo-4,9-diphenyl-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate
PubChem CID162656615
Molecular FormulaC29H22O6
Molecular Weight466.49 g/mol
Exact Mass466.14
IUPAC Namedimethyl 5,8-dioxo-4,9-diphenyl-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2c(c(-c3ccccc3)c3c(c2-c2ccccc2)C(=O)C=CC3=O)C1
InChIInChI=1S/C29H22O6/c1-34-27(32)29(28(33)35-2)15-19-20(16-29)24(18-11-7-4-8-12-18)26-22(31)14-13-21(30)25(26)23(19)17-9-5-3-6-10-17/h3-14H,15-16H2,1-2H3
InChIKeyJXQDGNCVIZOGRU-UHFFFAOYSA-N
XLogP4.39
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of dimethyl 5,8-dioxo-4,9-diphenyl-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate?
The IUPAC name of dimethyl 5,8-dioxo-4,9-diphenyl-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate (CID 162656615) is dimethyl 5,8-dioxo-4,9-diphenyl-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl 5,8-dioxo-4,9-diphenyl-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate?
The canonical SMILES for dimethyl 5,8-dioxo-4,9-diphenyl-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)Cc2c(c(-c3ccccc3)c3c(c2-c2ccccc2)C(=O)C=CC3=O)C1.
What is the InChIKey of dimethyl 5,8-dioxo-4,9-diphenyl-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate?
The InChIKey is JXQDGNCVIZOGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22O6/c1-34-27(32)29(28(33)35-2)15-19-20(16-29)24(18-11-7-4-8-12-18)26-22(31)14-13-21(30)25(26)23(19)17-9-5-3-6-10-17/h3-14H,15-16H2,1-2H3.
What are the key properties of dimethyl 5,8-dioxo-4,9-diphenyl-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate?
dimethyl 5,8-dioxo-4,9-diphenyl-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate has a molecular weight of 466.49 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5,8-dioxo-4,9-diphenyl-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate is sourced from PubChem (CID 162656615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).