Diethyl 2-(9H-fluoren-9-yl)malonate

C20H20O4 — CID 256087

IUPACdiethyl 2-(9H-fluoren-9-yl)propanedioate
SMILESCCOC(=O)C(C1C2=CC=CC=C2C3=CC=CC=C13)C(=O)OCC
InChIInChI=1S/C20H20O4/c1-3-23-19(21)18(20(22)24-4-2)17-15-11-7-5-9-13(15)14-10-6-8-12-16(14)17/h5-12,17-18H,3-4H2,1-2H3
InChIKeyZXUJOWGOAYXFAA-UHFFFAOYSA-N
MW324.40 g/mol
LogP4.00
Rot. Bonds7

About Diethyl 2-(9H-fluoren-9-yl)malonate

Diethyl 2-(9H-fluoren-9-yl)malonate (PubChem CID 256087) has the molecular formula C20H20O4 and a molecular weight of 324.40 g/mol. Its IUPAC name is diethyl 2-(9H-fluoren-9-yl)propanedioate.

Molecular Properties

Compound NameDiethyl 2-(9H-fluoren-9-yl)malonate
PubChem CID256087
Molecular FormulaC20H20O4
Molecular Weight324.40 g/mol
Exact Mass324.14
IUPAC Namediethyl 2-(9H-fluoren-9-yl)propanedioate
SMILESCCOC(=O)C(C1C2=CC=CC=C2C3=CC=CC=C13)C(=O)OCC
InChIInChI=1S/C20H20O4/c1-3-23-19(21)18(20(22)24-4-2)17-15-11-7-5-9-13(15)14-10-6-8-12-16(14)17/h5-12,17-18H,3-4H2,1-2H3
InChIKeyZXUJOWGOAYXFAA-UHFFFAOYSA-N
XLogP4.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity421

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 Diethyl 2-(9H-fluoren-9-yl)malonate?
The IUPAC name of Diethyl 2-(9H-fluoren-9-yl)malonate (CID 256087) is diethyl 2-(9H-fluoren-9-yl)propanedioate.
What is the SMILES notation for Diethyl 2-(9H-fluoren-9-yl)malonate?
The canonical SMILES for Diethyl 2-(9H-fluoren-9-yl)malonate is CCOC(=O)C(C1C2=CC=CC=C2C3=CC=CC=C13)C(=O)OCC.
What is the InChIKey of Diethyl 2-(9H-fluoren-9-yl)malonate?
The InChIKey is ZXUJOWGOAYXFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O4/c1-3-23-19(21)18(20(22)24-4-2)17-15-11-7-5-9-13(15)14-10-6-8-12-16(14)17/h5-12,17-18H,3-4H2,1-2H3.
What are the key properties of Diethyl 2-(9H-fluoren-9-yl)malonate?
Diethyl 2-(9H-fluoren-9-yl)malonate has a molecular weight of 324.40 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Diethyl 2-(9H-fluoren-9-yl)malonate is sourced from PubChem (CID 256087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).