diethyl 2-(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)propanedioate

C22H26Cl2O5 — CID 12540260

IUPACdiethyl 2-(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1cc2c(c(Cl)c1Cl)C(=O)C(C)(C1CCCC1)C2
InChIInChI=1S/C22H26Cl2O5/c1-4-28-20(26)16(21(27)29-5-2)14-10-12-11-22(3,13-8-6-7-9-13)19(25)15(12)18(24)17(14)23/h10,13,16H,4-9,11H2,1-3H3
InChIKeyLSAVQTZAMYNBFV-UHFFFAOYSA-N
MW441.35 g/mol
LogP5.14
Rot. Bonds6

About diethyl 2-(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)propanedioate

diethyl 2-(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)propanedioate (PubChem CID 12540260) has the molecular formula C22H26Cl2O5 and a molecular weight of 441.35 g/mol. Its IUPAC name is diethyl 2-(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)propanedioate
PubChem CID12540260
Molecular FormulaC22H26Cl2O5
Molecular Weight441.35 g/mol
Exact Mass440.12
IUPAC Namediethyl 2-(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1cc2c(c(Cl)c1Cl)C(=O)C(C)(C1CCCC1)C2
InChIInChI=1S/C22H26Cl2O5/c1-4-28-20(26)16(21(27)29-5-2)14-10-12-11-22(3,13-8-6-7-9-13)19(25)15(12)18(24)17(14)23/h10,13,16H,4-9,11H2,1-3H3
InChIKeyLSAVQTZAMYNBFV-UHFFFAOYSA-N
XLogP5.14
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.35
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)propanedioate?
The IUPAC name of diethyl 2-(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)propanedioate (CID 12540260) is diethyl 2-(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)propanedioate.
What is the SMILES notation for diethyl 2-(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)propanedioate?
The canonical SMILES for diethyl 2-(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)propanedioate is CCOC(=O)C(C(=O)OCC)c1cc2c(c(Cl)c1Cl)C(=O)C(C)(C1CCCC1)C2.
What is the InChIKey of diethyl 2-(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)propanedioate?
The InChIKey is LSAVQTZAMYNBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2O5/c1-4-28-20(26)16(21(27)29-5-2)14-10-12-11-22(3,13-8-6-7-9-13)19(25)15(12)18(24)17(14)23/h10,13,16H,4-9,11H2,1-3H3.
What are the key properties of diethyl 2-(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)propanedioate?
diethyl 2-(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)propanedioate has a molecular weight of 441.35 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(6,7-dichloro-2-cyclopentyl-2-methyl-1-oxo-3H-inden-5-yl)propanedioate is sourced from PubChem (CID 12540260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).