2-chloro-3-[3-(3-chloro-1,4-dioxonaphthalen-2-yl)cyclohexyl]naphthalene-1,4-dione

C26H18Cl2O4 — CID 139785662

IUPAC2-chloro-3-[3-(3-chloro-1,4-dioxonaphthalen-2-yl)cyclohexyl]naphthalene-1,4-dione
SMILESO=C1C(Cl)=C(C2CCCC(C3=C(Cl)C(=O)c4ccccc4C3=O)C2)C(=O)c2ccccc21
InChIInChI=1S/C26H18Cl2O4/c27-21-19(23(29)15-8-1-3-10-17(15)25(21)31)13-6-5-7-14(12-13)20-22(28)26(32)18-11-4-2-9-16(18)24(20)30/h1-4,8-11,13-14H,5-7,12H2
InChIKeyMZGHLNBXUXAYAT-UHFFFAOYSA-N
MW465.33 g/mol
LogP5.94
Rot. Bonds2

About 2-chloro-3-[3-(3-chloro-1,4-dioxonaphthalen-2-yl)cyclohexyl]naphthalene-1,4-dione

2-chloro-3-[3-(3-chloro-1,4-dioxonaphthalen-2-yl)cyclohexyl]naphthalene-1,4-dione (PubChem CID 139785662) has the molecular formula C26H18Cl2O4 and a molecular weight of 465.33 g/mol. Its IUPAC name is 2-chloro-3-[3-(3-chloro-1,4-dioxonaphthalen-2-yl)cyclohexyl]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-chloro-3-[3-(3-chloro-1,4-dioxonaphthalen-2-yl)cyclohexyl]naphthalene-1,4-dione
PubChem CID139785662
Molecular FormulaC26H18Cl2O4
Molecular Weight465.33 g/mol
Exact Mass464.06
IUPAC Name2-chloro-3-[3-(3-chloro-1,4-dioxonaphthalen-2-yl)cyclohexyl]naphthalene-1,4-dione
SMILESO=C1C(Cl)=C(C2CCCC(C3=C(Cl)C(=O)c4ccccc4C3=O)C2)C(=O)c2ccccc21
InChIInChI=1S/C26H18Cl2O4/c27-21-19(23(29)15-8-1-3-10-17(15)25(21)31)13-6-5-7-14(12-13)20-22(28)26(32)18-11-4-2-9-16(18)24(20)30/h1-4,8-11,13-14H,5-7,12H2
InChIKeyMZGHLNBXUXAYAT-UHFFFAOYSA-N
XLogP5.94
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.33
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-chloro-3-[3-(3-chloro-1,4-dioxonaphthalen-2-yl)cyclohexyl]naphthalene-1,4-dione with MolForge

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Related Compounds

2-(4-tert-butylcyclohexyl)-3-chloronaphthalene-1,4-dione;ethane
CID 143871807
2-chloro-3-[4-(4-chlorophenyl)cyclohexyl]-4-methylidenenaphthalen-1-one
CID 89094119
2-cyclooctyl-3-phenylnaphthalene-1,4-dione
CID 142748986
(1S,10R,13S,22R)-heptacyclo[20.2.1.110,13.02,21.03,8.09,14.015,20]hexacosa-2(21),3,5,7,9(14),15,17,19-octaene
CID 139082581
2-chloro-3-(1-methylsulfonylpiperazin-2-yl)naphthalene-1,4-dione
CID 175158849
2-cyclododecylnaphthalene-1,4-dione
CID 142748981
1-chloro-1,2-dihydroanthracene-9,10-dione
CID 89138796
(4E)-2-cyclohexyl-4-(3-cyclohexyl-4-oxonaphthalen-1-ylidene)naphthalen-1-one
CID 59920429
bicyclo[3.3.1]nonane-2,3,4-trione
CID 91546154
(1S,5R)-3-phenyl-3-azabicyclo[3.3.1]nonane-2,4-dione
CID 101481235
N-(1-cyclopentyl-3-oxoinden-2-yl)acetamide
CID 54402315
2-cyclooctyl-1,4-dihydroxyanthracene-9,10-dione
CID 142748984

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[3-(3-chloro-1,4-dioxonaphthalen-2-yl)cyclohexyl]naphthalene-1,4-dione?
The IUPAC name of 2-chloro-3-[3-(3-chloro-1,4-dioxonaphthalen-2-yl)cyclohexyl]naphthalene-1,4-dione (CID 139785662) is 2-chloro-3-[3-(3-chloro-1,4-dioxonaphthalen-2-yl)cyclohexyl]naphthalene-1,4-dione.
What is the SMILES notation for 2-chloro-3-[3-(3-chloro-1,4-dioxonaphthalen-2-yl)cyclohexyl]naphthalene-1,4-dione?
The canonical SMILES for 2-chloro-3-[3-(3-chloro-1,4-dioxonaphthalen-2-yl)cyclohexyl]naphthalene-1,4-dione is O=C1C(Cl)=C(C2CCCC(C3=C(Cl)C(=O)c4ccccc4C3=O)C2)C(=O)c2ccccc21.
What is the InChIKey of 2-chloro-3-[3-(3-chloro-1,4-dioxonaphthalen-2-yl)cyclohexyl]naphthalene-1,4-dione?
The InChIKey is MZGHLNBXUXAYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18Cl2O4/c27-21-19(23(29)15-8-1-3-10-17(15)25(21)31)13-6-5-7-14(12-13)20-22(28)26(32)18-11-4-2-9-16(18)24(20)30/h1-4,8-11,13-14H,5-7,12H2.
What are the key properties of 2-chloro-3-[3-(3-chloro-1,4-dioxonaphthalen-2-yl)cyclohexyl]naphthalene-1,4-dione?
2-chloro-3-[3-(3-chloro-1,4-dioxonaphthalen-2-yl)cyclohexyl]naphthalene-1,4-dione has a molecular weight of 465.33 g/mol, XLogP of 5.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[3-(3-chloro-1,4-dioxonaphthalen-2-yl)cyclohexyl]naphthalene-1,4-dione is sourced from PubChem (CID 139785662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).