dimethyl 3-(4-fluorophenyl)-4-(5-methylsulfonyl-2-pyridinyl)cyclopenta-2,4-diene-1,1-dicarboxylate

C21H18FNO6S — CID 23370409

IUPACdimethyl 3-(4-fluorophenyl)-4-(5-methylsulfonyl-2-pyridinyl)cyclopenta-2,4-diene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C=C(c2ccc(F)cc2)C(c2ccc(S(C)(=O)=O)cn2)=C1
InChIInChI=1S/C21H18FNO6S/c1-28-19(24)21(20(25)29-2)10-16(13-4-6-14(22)7-5-13)17(11-21)18-9-8-15(12-23-18)30(3,26)27/h4-12H,1-3H3
InChIKeySDNNQIMTHAMANB-UHFFFAOYSA-N
MW431.44 g/mol
LogP2.44
Rot. Bonds5

About dimethyl 3-(4-fluorophenyl)-4-(5-methylsulfonyl-2-pyridinyl)cyclopenta-2,4-diene-1,1-dicarboxylate

dimethyl 3-(4-fluorophenyl)-4-(5-methylsulfonyl-2-pyridinyl)cyclopenta-2,4-diene-1,1-dicarboxylate (PubChem CID 23370409) has the molecular formula C21H18FNO6S and a molecular weight of 431.44 g/mol. Its IUPAC name is dimethyl 3-(4-fluorophenyl)-4-(5-methylsulfonyl-2-pyridinyl)cyclopenta-2,4-diene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(4-fluorophenyl)-4-(5-methylsulfonyl-2-pyridinyl)cyclopenta-2,4-diene-1,1-dicarboxylate
PubChem CID23370409
Molecular FormulaC21H18FNO6S
Molecular Weight431.44 g/mol
Exact Mass431.08
IUPAC Namedimethyl 3-(4-fluorophenyl)-4-(5-methylsulfonyl-2-pyridinyl)cyclopenta-2,4-diene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C=C(c2ccc(F)cc2)C(c2ccc(S(C)(=O)=O)cn2)=C1
InChIInChI=1S/C21H18FNO6S/c1-28-19(24)21(20(25)29-2)10-16(13-4-6-14(22)7-5-13)17(11-21)18-9-8-15(12-23-18)30(3,26)27/h4-12H,1-3H3
InChIKeySDNNQIMTHAMANB-UHFFFAOYSA-N
XLogP2.44
TPSA99.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(4-fluorophenyl)-4-(5-methylsulfonyl-2-pyridinyl)cyclopenta-2,4-diene-1,1-dicarboxylate?
The IUPAC name of dimethyl 3-(4-fluorophenyl)-4-(5-methylsulfonyl-2-pyridinyl)cyclopenta-2,4-diene-1,1-dicarboxylate (CID 23370409) is dimethyl 3-(4-fluorophenyl)-4-(5-methylsulfonyl-2-pyridinyl)cyclopenta-2,4-diene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3-(4-fluorophenyl)-4-(5-methylsulfonyl-2-pyridinyl)cyclopenta-2,4-diene-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3-(4-fluorophenyl)-4-(5-methylsulfonyl-2-pyridinyl)cyclopenta-2,4-diene-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)C=C(c2ccc(F)cc2)C(c2ccc(S(C)(=O)=O)cn2)=C1.
What is the InChIKey of dimethyl 3-(4-fluorophenyl)-4-(5-methylsulfonyl-2-pyridinyl)cyclopenta-2,4-diene-1,1-dicarboxylate?
The InChIKey is SDNNQIMTHAMANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO6S/c1-28-19(24)21(20(25)29-2)10-16(13-4-6-14(22)7-5-13)17(11-21)18-9-8-15(12-23-18)30(3,26)27/h4-12H,1-3H3.
What are the key properties of dimethyl 3-(4-fluorophenyl)-4-(5-methylsulfonyl-2-pyridinyl)cyclopenta-2,4-diene-1,1-dicarboxylate?
dimethyl 3-(4-fluorophenyl)-4-(5-methylsulfonyl-2-pyridinyl)cyclopenta-2,4-diene-1,1-dicarboxylate has a molecular weight of 431.44 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(4-fluorophenyl)-4-(5-methylsulfonyl-2-pyridinyl)cyclopenta-2,4-diene-1,1-dicarboxylate is sourced from PubChem (CID 23370409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).