dimethyl 5,8-dioxo-6-phenyl-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate

C23H18O6 — CID 162646068

IUPACdimethyl 5,8-dioxo-6-phenyl-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2cc3c(cc2C1)C(=O)C(c1ccccc1)=CC3=O
InChIInChI=1S/C23H18O6/c1-28-21(26)23(22(27)29-2)11-14-8-17-18(9-15(14)12-23)20(25)16(10-19(17)24)13-6-4-3-5-7-13/h3-10H,11-12H2,1-2H3
InChIKeyOKMAFFJWEVRWEM-UHFFFAOYSA-N
MW390.39 g/mol
LogP2.58
Rot. Bonds3

About dimethyl 5,8-dioxo-6-phenyl-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate

dimethyl 5,8-dioxo-6-phenyl-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate (PubChem CID 162646068) has the molecular formula C23H18O6 and a molecular weight of 390.39 g/mol. Its IUPAC name is dimethyl 5,8-dioxo-6-phenyl-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5,8-dioxo-6-phenyl-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate
PubChem CID162646068
Molecular FormulaC23H18O6
Molecular Weight390.39 g/mol
Exact Mass390.11
IUPAC Namedimethyl 5,8-dioxo-6-phenyl-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2cc3c(cc2C1)C(=O)C(c1ccccc1)=CC3=O
InChIInChI=1S/C23H18O6/c1-28-21(26)23(22(27)29-2)11-14-8-17-18(9-15(14)12-23)20(25)16(10-19(17)24)13-6-4-3-5-7-13/h3-10H,11-12H2,1-2H3
InChIKeyOKMAFFJWEVRWEM-UHFFFAOYSA-N
XLogP2.58
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 52.58
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-6-phenyl-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate?
The IUPAC name of dimethyl 5,8-dioxo-6-phenyl-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate (CID 162646068) is dimethyl 5,8-dioxo-6-phenyl-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl 5,8-dioxo-6-phenyl-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate?
The canonical SMILES for dimethyl 5,8-dioxo-6-phenyl-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)Cc2cc3c(cc2C1)C(=O)C(c1ccccc1)=CC3=O.
What is the InChIKey of dimethyl 5,8-dioxo-6-phenyl-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate?
The InChIKey is OKMAFFJWEVRWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O6/c1-28-21(26)23(22(27)29-2)11-14-8-17-18(9-15(14)12-23)20(25)16(10-19(17)24)13-6-4-3-5-7-13/h3-10H,11-12H2,1-2H3.
What are the key properties of dimethyl 5,8-dioxo-6-phenyl-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate?
dimethyl 5,8-dioxo-6-phenyl-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate has a molecular weight of 390.39 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5,8-dioxo-6-phenyl-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate is sourced from PubChem (CID 162646068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).