2,3,4a,8a-tetrachloro-6-ethenyl-5-(4-hydroxynaphthalen-1-yl)-5,8-dihydronaphthalene-1,4-dione

C22H14Cl4O3 — CID 5056573

IUPAC2,3,4a,8a-tetrachloro-6-ethenyl-5-(4-hydroxynaphthalen-1-yl)-5,8-dihydronaphthalene-1,4-dione
SMILESC=CC1=CCC2(Cl)C(=O)C(Cl)=C(Cl)C(=O)C2(Cl)C1c1ccc(O)c2ccccc12
InChIInChI=1S/C22H14Cl4O3/c1-2-11-9-10-21(25)19(28)17(23)18(24)20(29)22(21,26)16(11)14-7-8-15(27)13-6-4-3-5-12(13)14/h2-9,16,27H,1,10H2
InChIKeyJCRBJVCIAFMTKF-UHFFFAOYSA-N
MW468.16 g/mol
LogP5.94
Rot. Bonds2

About 2,3,4a,8a-tetrachloro-6-ethenyl-5-(4-hydroxynaphthalen-1-yl)-5,8-dihydronaphthalene-1,4-dione

2,3,4a,8a-tetrachloro-6-ethenyl-5-(4-hydroxynaphthalen-1-yl)-5,8-dihydronaphthalene-1,4-dione (PubChem CID 5056573) has the molecular formula C22H14Cl4O3 and a molecular weight of 468.16 g/mol. Its IUPAC name is 2,3,4a,8a-tetrachloro-6-ethenyl-5-(4-hydroxynaphthalen-1-yl)-5,8-dihydronaphthalene-1,4-dione.

Molecular Properties

Compound Name2,3,4a,8a-tetrachloro-6-ethenyl-5-(4-hydroxynaphthalen-1-yl)-5,8-dihydronaphthalene-1,4-dione
PubChem CID5056573
Molecular FormulaC22H14Cl4O3
Molecular Weight468.16 g/mol
Exact Mass465.97
IUPAC Name2,3,4a,8a-tetrachloro-6-ethenyl-5-(4-hydroxynaphthalen-1-yl)-5,8-dihydronaphthalene-1,4-dione
SMILESC=CC1=CCC2(Cl)C(=O)C(Cl)=C(Cl)C(=O)C2(Cl)C1c1ccc(O)c2ccccc12
InChIInChI=1S/C22H14Cl4O3/c1-2-11-9-10-21(25)19(28)17(23)18(24)20(29)22(21,26)16(11)14-7-8-15(27)13-6-4-3-5-12(13)14/h2-9,16,27H,1,10H2
InChIKeyJCRBJVCIAFMTKF-UHFFFAOYSA-N
XLogP5.94
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.16
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,4a,8a-tetrachloro-6-ethenyl-5-(4-hydroxynaphthalen-1-yl)-5,8-dihydronaphthalene-1,4-dione?
The IUPAC name of 2,3,4a,8a-tetrachloro-6-ethenyl-5-(4-hydroxynaphthalen-1-yl)-5,8-dihydronaphthalene-1,4-dione (CID 5056573) is 2,3,4a,8a-tetrachloro-6-ethenyl-5-(4-hydroxynaphthalen-1-yl)-5,8-dihydronaphthalene-1,4-dione.
What is the SMILES notation for 2,3,4a,8a-tetrachloro-6-ethenyl-5-(4-hydroxynaphthalen-1-yl)-5,8-dihydronaphthalene-1,4-dione?
The canonical SMILES for 2,3,4a,8a-tetrachloro-6-ethenyl-5-(4-hydroxynaphthalen-1-yl)-5,8-dihydronaphthalene-1,4-dione is C=CC1=CCC2(Cl)C(=O)C(Cl)=C(Cl)C(=O)C2(Cl)C1c1ccc(O)c2ccccc12.
What is the InChIKey of 2,3,4a,8a-tetrachloro-6-ethenyl-5-(4-hydroxynaphthalen-1-yl)-5,8-dihydronaphthalene-1,4-dione?
The InChIKey is JCRBJVCIAFMTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl4O3/c1-2-11-9-10-21(25)19(28)17(23)18(24)20(29)22(21,26)16(11)14-7-8-15(27)13-6-4-3-5-12(13)14/h2-9,16,27H,1,10H2.
What are the key properties of 2,3,4a,8a-tetrachloro-6-ethenyl-5-(4-hydroxynaphthalen-1-yl)-5,8-dihydronaphthalene-1,4-dione?
2,3,4a,8a-tetrachloro-6-ethenyl-5-(4-hydroxynaphthalen-1-yl)-5,8-dihydronaphthalene-1,4-dione has a molecular weight of 468.16 g/mol, XLogP of 5.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4a,8a-tetrachloro-6-ethenyl-5-(4-hydroxynaphthalen-1-yl)-5,8-dihydronaphthalene-1,4-dione is sourced from PubChem (CID 5056573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).