dimethyl 4,9-bis(4-fluorophenyl)-5,8-dioxo-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate

C29H20F2O6 — CID 162659139

IUPACdimethyl 4,9-bis(4-fluorophenyl)-5,8-dioxo-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2c(c(-c3ccc(F)cc3)c3c(c2-c2ccc(F)cc2)C(=O)C=CC3=O)C1
InChIInChI=1S/C29H20F2O6/c1-36-27(34)29(28(35)37-2)13-19-20(14-29)24(16-5-9-18(31)10-6-16)26-22(33)12-11-21(32)25(26)23(19)15-3-7-17(30)8-4-15/h3-12H,13-14H2,1-2H3
InChIKeyDQEWWOACCBNBKG-UHFFFAOYSA-N
MW502.47 g/mol
LogP4.66
Rot. Bonds4

About dimethyl 4,9-bis(4-fluorophenyl)-5,8-dioxo-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate

dimethyl 4,9-bis(4-fluorophenyl)-5,8-dioxo-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate (PubChem CID 162659139) has the molecular formula C29H20F2O6 and a molecular weight of 502.47 g/mol. Its IUPAC name is dimethyl 4,9-bis(4-fluorophenyl)-5,8-dioxo-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4,9-bis(4-fluorophenyl)-5,8-dioxo-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate
PubChem CID162659139
Molecular FormulaC29H20F2O6
Molecular Weight502.47 g/mol
Exact Mass502.12
IUPAC Namedimethyl 4,9-bis(4-fluorophenyl)-5,8-dioxo-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2c(c(-c3ccc(F)cc3)c3c(c2-c2ccc(F)cc2)C(=O)C=CC3=O)C1
InChIInChI=1S/C29H20F2O6/c1-36-27(34)29(28(35)37-2)13-19-20(14-29)24(16-5-9-18(31)10-6-16)26-22(33)12-11-21(32)25(26)23(19)15-3-7-17(30)8-4-15/h3-12H,13-14H2,1-2H3
InChIKeyDQEWWOACCBNBKG-UHFFFAOYSA-N
XLogP4.66
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.47
LogP ≤ 54.66
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 4,9-bis(4-fluorophenyl)-5,8-dioxo-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate?
The IUPAC name of dimethyl 4,9-bis(4-fluorophenyl)-5,8-dioxo-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate (CID 162659139) is dimethyl 4,9-bis(4-fluorophenyl)-5,8-dioxo-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl 4,9-bis(4-fluorophenyl)-5,8-dioxo-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate?
The canonical SMILES for dimethyl 4,9-bis(4-fluorophenyl)-5,8-dioxo-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)Cc2c(c(-c3ccc(F)cc3)c3c(c2-c2ccc(F)cc2)C(=O)C=CC3=O)C1.
What is the InChIKey of dimethyl 4,9-bis(4-fluorophenyl)-5,8-dioxo-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate?
The InChIKey is DQEWWOACCBNBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F2O6/c1-36-27(34)29(28(35)37-2)13-19-20(14-29)24(16-5-9-18(31)10-6-16)26-22(33)12-11-21(32)25(26)23(19)15-3-7-17(30)8-4-15/h3-12H,13-14H2,1-2H3.
What are the key properties of dimethyl 4,9-bis(4-fluorophenyl)-5,8-dioxo-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate?
dimethyl 4,9-bis(4-fluorophenyl)-5,8-dioxo-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate has a molecular weight of 502.47 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4,9-bis(4-fluorophenyl)-5,8-dioxo-1,3-dihydrocyclopenta[b]naphthalene-2,2-dicarboxylate is sourced from PubChem (CID 162659139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).