dimethyl 5,8-dioxo-6-[4-(trifluoromethyl)phenyl]-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate

C24H17F3O6 — CID 162669873

IUPACdimethyl 5,8-dioxo-6-[4-(trifluoromethyl)phenyl]-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2cc3c(cc2C1)C(=O)C(c1ccc(C(F)(F)F)cc1)=CC3=O
InChIInChI=1S/C24H17F3O6/c1-32-21(30)23(22(31)33-2)10-13-7-17-18(8-14(13)11-23)20(29)16(9-19(17)28)12-3-5-15(6-4-12)24(25,26)27/h3-9H,10-11H2,1-2H3
InChIKeyKAEBPPHECQJVSR-UHFFFAOYSA-N
MW458.39 g/mol
LogP3.60
Rot. Bonds3

About dimethyl 5,8-dioxo-6-[4-(trifluoromethyl)phenyl]-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate

dimethyl 5,8-dioxo-6-[4-(trifluoromethyl)phenyl]-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate (PubChem CID 162669873) has the molecular formula C24H17F3O6 and a molecular weight of 458.39 g/mol. Its IUPAC name is dimethyl 5,8-dioxo-6-[4-(trifluoromethyl)phenyl]-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5,8-dioxo-6-[4-(trifluoromethyl)phenyl]-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate
PubChem CID162669873
Molecular FormulaC24H17F3O6
Molecular Weight458.39 g/mol
Exact Mass458.10
IUPAC Namedimethyl 5,8-dioxo-6-[4-(trifluoromethyl)phenyl]-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2cc3c(cc2C1)C(=O)C(c1ccc(C(F)(F)F)cc1)=CC3=O
InChIInChI=1S/C24H17F3O6/c1-32-21(30)23(22(31)33-2)10-13-7-17-18(8-14(13)11-23)20(29)16(9-19(17)28)12-3-5-15(6-4-12)24(25,26)27/h3-9H,10-11H2,1-2H3
InChIKeyKAEBPPHECQJVSR-UHFFFAOYSA-N
XLogP3.60
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.39
LogP ≤ 53.60
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-[4-(trifluoromethyl)phenyl]-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate?
The IUPAC name of dimethyl 5,8-dioxo-6-[4-(trifluoromethyl)phenyl]-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate (CID 162669873) is dimethyl 5,8-dioxo-6-[4-(trifluoromethyl)phenyl]-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl 5,8-dioxo-6-[4-(trifluoromethyl)phenyl]-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate?
The canonical SMILES for dimethyl 5,8-dioxo-6-[4-(trifluoromethyl)phenyl]-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)Cc2cc3c(cc2C1)C(=O)C(c1ccc(C(F)(F)F)cc1)=CC3=O.
What is the InChIKey of dimethyl 5,8-dioxo-6-[4-(trifluoromethyl)phenyl]-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate?
The InChIKey is KAEBPPHECQJVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3O6/c1-32-21(30)23(22(31)33-2)10-13-7-17-18(8-14(13)11-23)20(29)16(9-19(17)28)12-3-5-15(6-4-12)24(25,26)27/h3-9H,10-11H2,1-2H3.
What are the key properties of dimethyl 5,8-dioxo-6-[4-(trifluoromethyl)phenyl]-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate?
dimethyl 5,8-dioxo-6-[4-(trifluoromethyl)phenyl]-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate has a molecular weight of 458.39 g/mol, XLogP of 3.60, 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-[4-(trifluoromethyl)phenyl]-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate is sourced from PubChem (CID 162669873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).