7-chloro-2-cyclopentyl-2,6-diethoxy-3H-inden-1-one

C18H23ClO3 — CID 57295171

IUPAC7-chloro-2-cyclopentyl-2,6-diethoxy-3H-inden-1-one
SMILESCCOc1ccc2c(c1Cl)C(=O)C(OCC)(C1CCCC1)C2
InChIInChI=1S/C18H23ClO3/c1-3-21-14-10-9-12-11-18(22-4-2,13-7-5-6-8-13)17(20)15(12)16(14)19/h9-10,13H,3-8,11H2,1-2H3
InChIKeyIKXKWQJJRYGXGG-UHFFFAOYSA-N
MW322.83 g/mol
LogP4.44
Rot. Bonds5

About 7-chloro-2-cyclopentyl-2,6-diethoxy-3H-inden-1-one

7-chloro-2-cyclopentyl-2,6-diethoxy-3H-inden-1-one (PubChem CID 57295171) has the molecular formula C18H23ClO3 and a molecular weight of 322.83 g/mol. Its IUPAC name is 7-chloro-2-cyclopentyl-2,6-diethoxy-3H-inden-1-one.

Molecular Properties

Compound Name7-chloro-2-cyclopentyl-2,6-diethoxy-3H-inden-1-one
PubChem CID57295171
Molecular FormulaC18H23ClO3
Molecular Weight322.83 g/mol
Exact Mass322.13
IUPAC Name7-chloro-2-cyclopentyl-2,6-diethoxy-3H-inden-1-one
SMILESCCOc1ccc2c(c1Cl)C(=O)C(OCC)(C1CCCC1)C2
InChIInChI=1S/C18H23ClO3/c1-3-21-14-10-9-12-11-18(22-4-2,13-7-5-6-8-13)17(20)15(12)16(14)19/h9-10,13H,3-8,11H2,1-2H3
InChIKeyIKXKWQJJRYGXGG-UHFFFAOYSA-N
XLogP4.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.83
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-cyclopentyl-2,6-diethoxy-3H-inden-1-one?
The IUPAC name of 7-chloro-2-cyclopentyl-2,6-diethoxy-3H-inden-1-one (CID 57295171) is 7-chloro-2-cyclopentyl-2,6-diethoxy-3H-inden-1-one.
What is the SMILES notation for 7-chloro-2-cyclopentyl-2,6-diethoxy-3H-inden-1-one?
The canonical SMILES for 7-chloro-2-cyclopentyl-2,6-diethoxy-3H-inden-1-one is CCOc1ccc2c(c1Cl)C(=O)C(OCC)(C1CCCC1)C2.
What is the InChIKey of 7-chloro-2-cyclopentyl-2,6-diethoxy-3H-inden-1-one?
The InChIKey is IKXKWQJJRYGXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClO3/c1-3-21-14-10-9-12-11-18(22-4-2,13-7-5-6-8-13)17(20)15(12)16(14)19/h9-10,13H,3-8,11H2,1-2H3.
What are the key properties of 7-chloro-2-cyclopentyl-2,6-diethoxy-3H-inden-1-one?
7-chloro-2-cyclopentyl-2,6-diethoxy-3H-inden-1-one has a molecular weight of 322.83 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-cyclopentyl-2,6-diethoxy-3H-inden-1-one is sourced from PubChem (CID 57295171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).