dimethyl 2,2-bis[5-(4-fluorophenyl)penta-2,4-diynyl]propanedioate

C27H18F2O4 — CID 138974533

IUPACdimethyl 2,2-bis[5-(4-fluorophenyl)penta-2,4-diynyl]propanedioate
SMILESCOC(=O)C(CC#CC#Cc1ccc(F)cc1)(CC#CC#Cc1ccc(F)cc1)C(=O)OC
InChIInChI=1S/C27H18F2O4/c1-32-25(30)27(26(31)33-2,19-7-3-5-9-21-11-15-23(28)16-12-21)20-8-4-6-10-22-13-17-24(29)18-14-22/h11-18H,19-20H2,1-2H3
InChIKeyBQLSTXFKLDOKCL-UHFFFAOYSA-N
MW444.43 g/mol
LogP3.49
Rot. Bonds4

About dimethyl 2,2-bis[5-(4-fluorophenyl)penta-2,4-diynyl]propanedioate

dimethyl 2,2-bis[5-(4-fluorophenyl)penta-2,4-diynyl]propanedioate (PubChem CID 138974533) has the molecular formula C27H18F2O4 and a molecular weight of 444.43 g/mol. Its IUPAC name is dimethyl 2,2-bis[5-(4-fluorophenyl)penta-2,4-diynyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2,2-bis[5-(4-fluorophenyl)penta-2,4-diynyl]propanedioate
PubChem CID138974533
Molecular FormulaC27H18F2O4
Molecular Weight444.43 g/mol
Exact Mass444.12
IUPAC Namedimethyl 2,2-bis[5-(4-fluorophenyl)penta-2,4-diynyl]propanedioate
SMILESCOC(=O)C(CC#CC#Cc1ccc(F)cc1)(CC#CC#Cc1ccc(F)cc1)C(=O)OC
InChIInChI=1S/C27H18F2O4/c1-32-25(30)27(26(31)33-2,19-7-3-5-9-21-11-15-23(28)16-12-21)20-8-4-6-10-22-13-17-24(29)18-14-22/h11-18H,19-20H2,1-2H3
InChIKeyBQLSTXFKLDOKCL-UHFFFAOYSA-N
XLogP3.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.43
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2,2-bis[5-(4-fluorophenyl)penta-2,4-diynyl]propanedioate?
The IUPAC name of dimethyl 2,2-bis[5-(4-fluorophenyl)penta-2,4-diynyl]propanedioate (CID 138974533) is dimethyl 2,2-bis[5-(4-fluorophenyl)penta-2,4-diynyl]propanedioate.
What is the SMILES notation for dimethyl 2,2-bis[5-(4-fluorophenyl)penta-2,4-diynyl]propanedioate?
The canonical SMILES for dimethyl 2,2-bis[5-(4-fluorophenyl)penta-2,4-diynyl]propanedioate is COC(=O)C(CC#CC#Cc1ccc(F)cc1)(CC#CC#Cc1ccc(F)cc1)C(=O)OC.
What is the InChIKey of dimethyl 2,2-bis[5-(4-fluorophenyl)penta-2,4-diynyl]propanedioate?
The InChIKey is BQLSTXFKLDOKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F2O4/c1-32-25(30)27(26(31)33-2,19-7-3-5-9-21-11-15-23(28)16-12-21)20-8-4-6-10-22-13-17-24(29)18-14-22/h11-18H,19-20H2,1-2H3.
What are the key properties of dimethyl 2,2-bis[5-(4-fluorophenyl)penta-2,4-diynyl]propanedioate?
dimethyl 2,2-bis[5-(4-fluorophenyl)penta-2,4-diynyl]propanedioate has a molecular weight of 444.43 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,2-bis[5-(4-fluorophenyl)penta-2,4-diynyl]propanedioate is sourced from PubChem (CID 138974533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).