dibenzyl 2-fluoro-2-methyl-4-methylidenepentanedioate

C21H21FO4 — CID 178072119

IUPACdibenzyl 2-fluoro-2-methyl-4-methylidenepentanedioate
SMILESC=C(CC(C)(F)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C21H21FO4/c1-16(19(23)25-14-17-9-5-3-6-10-17)13-21(2,22)20(24)26-15-18-11-7-4-8-12-18/h3-12H,1,13-15H2,2H3
InChIKeyDBJZSZPWWJPXNT-UHFFFAOYSA-N
MW356.39 g/mol
LogP4.15
Rot. Bonds8

About dibenzyl 2-fluoro-2-methyl-4-methylidenepentanedioate

dibenzyl 2-fluoro-2-methyl-4-methylidenepentanedioate (PubChem CID 178072119) has the molecular formula C21H21FO4 and a molecular weight of 356.39 g/mol. Its IUPAC name is dibenzyl 2-fluoro-2-methyl-4-methylidenepentanedioate.

Molecular Properties

Compound Namedibenzyl 2-fluoro-2-methyl-4-methylidenepentanedioate
PubChem CID178072119
Molecular FormulaC21H21FO4
Molecular Weight356.39 g/mol
Exact Mass356.14
IUPAC Namedibenzyl 2-fluoro-2-methyl-4-methylidenepentanedioate
SMILESC=C(CC(C)(F)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C21H21FO4/c1-16(19(23)25-14-17-9-5-3-6-10-17)13-21(2,22)20(24)26-15-18-11-7-4-8-12-18/h3-12H,1,13-15H2,2H3
InChIKeyDBJZSZPWWJPXNT-UHFFFAOYSA-N
XLogP4.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-fluoro-2-methyl-4-methylidenepentanedioate?
The IUPAC name of dibenzyl 2-fluoro-2-methyl-4-methylidenepentanedioate (CID 178072119) is dibenzyl 2-fluoro-2-methyl-4-methylidenepentanedioate.
What is the SMILES notation for dibenzyl 2-fluoro-2-methyl-4-methylidenepentanedioate?
The canonical SMILES for dibenzyl 2-fluoro-2-methyl-4-methylidenepentanedioate is C=C(CC(C)(F)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 2-fluoro-2-methyl-4-methylidenepentanedioate?
The InChIKey is DBJZSZPWWJPXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FO4/c1-16(19(23)25-14-17-9-5-3-6-10-17)13-21(2,22)20(24)26-15-18-11-7-4-8-12-18/h3-12H,1,13-15H2,2H3.
What are the key properties of dibenzyl 2-fluoro-2-methyl-4-methylidenepentanedioate?
dibenzyl 2-fluoro-2-methyl-4-methylidenepentanedioate has a molecular weight of 356.39 g/mol, XLogP of 4.15, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-fluoro-2-methyl-4-methylidenepentanedioate is sourced from PubChem (CID 178072119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).