2-(4-tert-butylcyclohexyl)-3-chloronaphthalene-1,4-dione;ethane

C22H29ClO2 — CID 143871807

IUPAC2-(4-tert-butylcyclohexyl)-3-chloronaphthalene-1,4-dione;ethane
SMILESCC.CC(C)(C)C1CCC(C2=C(Cl)C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C20H23ClO2.C2H6/c1-20(2,3)13-10-8-12(9-11-13)16-17(21)19(23)15-7-5-4-6-14(15)18(16)22;1-2/h4-7,12-13H,8-11H2,1-3H3;1-2H3
InChIKeyQCLRYJBYZTXUQC-UHFFFAOYSA-N
MW360.93 g/mol
LogP6.44
Rot. Bonds1

About 2-(4-tert-butylcyclohexyl)-3-chloronaphthalene-1,4-dione;ethane

2-(4-tert-butylcyclohexyl)-3-chloronaphthalene-1,4-dione;ethane (PubChem CID 143871807) has the molecular formula C22H29ClO2 and a molecular weight of 360.93 g/mol. Its IUPAC name is 2-(4-tert-butylcyclohexyl)-3-chloronaphthalene-1,4-dione;ethane.

Molecular Properties

Compound Name2-(4-tert-butylcyclohexyl)-3-chloronaphthalene-1,4-dione;ethane
PubChem CID143871807
Molecular FormulaC22H29ClO2
Molecular Weight360.93 g/mol
Exact Mass360.19
IUPAC Name2-(4-tert-butylcyclohexyl)-3-chloronaphthalene-1,4-dione;ethane
SMILESCC.CC(C)(C)C1CCC(C2=C(Cl)C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C20H23ClO2.C2H6/c1-20(2,3)13-10-8-12(9-11-13)16-17(21)19(23)15-7-5-4-6-14(15)18(16)22;1-2/h4-7,12-13H,8-11H2,1-3H3;1-2H3
InChIKeyQCLRYJBYZTXUQC-UHFFFAOYSA-N
XLogP6.44
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.93
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylcyclohexyl)-3-chloronaphthalene-1,4-dione;ethane?
The IUPAC name of 2-(4-tert-butylcyclohexyl)-3-chloronaphthalene-1,4-dione;ethane (CID 143871807) is 2-(4-tert-butylcyclohexyl)-3-chloronaphthalene-1,4-dione;ethane.
What is the SMILES notation for 2-(4-tert-butylcyclohexyl)-3-chloronaphthalene-1,4-dione;ethane?
The canonical SMILES for 2-(4-tert-butylcyclohexyl)-3-chloronaphthalene-1,4-dione;ethane is CC.CC(C)(C)C1CCC(C2=C(Cl)C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of 2-(4-tert-butylcyclohexyl)-3-chloronaphthalene-1,4-dione;ethane?
The InChIKey is QCLRYJBYZTXUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClO2.C2H6/c1-20(2,3)13-10-8-12(9-11-13)16-17(21)19(23)15-7-5-4-6-14(15)18(16)22;1-2/h4-7,12-13H,8-11H2,1-3H3;1-2H3.
What are the key properties of 2-(4-tert-butylcyclohexyl)-3-chloronaphthalene-1,4-dione;ethane?
2-(4-tert-butylcyclohexyl)-3-chloronaphthalene-1,4-dione;ethane has a molecular weight of 360.93 g/mol, XLogP of 6.44, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylcyclohexyl)-3-chloronaphthalene-1,4-dione;ethane is sourced from PubChem (CID 143871807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).