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

C19H14Cl4O4 — CID 4625475

IUPAC2,3,4a,8a-tetrachloro-6-ethenyl-5-(3-hydroxy-4-methoxyphenyl)-5,8-dihydronaphthalene-1,4-dione
SMILESC=CC1=CCC2(Cl)C(=O)C(Cl)=C(Cl)C(=O)C2(Cl)C1c1ccc(OC)c(O)c1
InChIInChI=1S/C19H14Cl4O4/c1-3-9-6-7-18(22)16(25)14(20)15(21)17(26)19(18,23)13(9)10-4-5-12(27-2)11(24)8-10/h3-6,8,13,24H,1,7H2,2H3
InChIKeyJIFYNTVCDNFXQQ-UHFFFAOYSA-N
MW448.13 g/mol
LogP4.80
Rot. Bonds3

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

2,3,4a,8a-tetrachloro-6-ethenyl-5-(3-hydroxy-4-methoxyphenyl)-5,8-dihydronaphthalene-1,4-dione (PubChem CID 4625475) has the molecular formula C19H14Cl4O4 and a molecular weight of 448.13 g/mol. Its IUPAC name is 2,3,4a,8a-tetrachloro-6-ethenyl-5-(3-hydroxy-4-methoxyphenyl)-5,8-dihydronaphthalene-1,4-dione.

Molecular Properties

Compound Name2,3,4a,8a-tetrachloro-6-ethenyl-5-(3-hydroxy-4-methoxyphenyl)-5,8-dihydronaphthalene-1,4-dione
PubChem CID4625475
Molecular FormulaC19H14Cl4O4
Molecular Weight448.13 g/mol
Exact Mass445.96
IUPAC Name2,3,4a,8a-tetrachloro-6-ethenyl-5-(3-hydroxy-4-methoxyphenyl)-5,8-dihydronaphthalene-1,4-dione
SMILESC=CC1=CCC2(Cl)C(=O)C(Cl)=C(Cl)C(=O)C2(Cl)C1c1ccc(OC)c(O)c1
InChIInChI=1S/C19H14Cl4O4/c1-3-9-6-7-18(22)16(25)14(20)15(21)17(26)19(18,23)13(9)10-4-5-12(27-2)11(24)8-10/h3-6,8,13,24H,1,7H2,2H3
InChIKeyJIFYNTVCDNFXQQ-UHFFFAOYSA-N
XLogP4.80
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.13
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-hydroxy-4-methoxyphenyl)-5,8-dihydronaphthalene-1,4-dione?
The IUPAC name of 2,3,4a,8a-tetrachloro-6-ethenyl-5-(3-hydroxy-4-methoxyphenyl)-5,8-dihydronaphthalene-1,4-dione (CID 4625475) is 2,3,4a,8a-tetrachloro-6-ethenyl-5-(3-hydroxy-4-methoxyphenyl)-5,8-dihydronaphthalene-1,4-dione.
What is the SMILES notation for 2,3,4a,8a-tetrachloro-6-ethenyl-5-(3-hydroxy-4-methoxyphenyl)-5,8-dihydronaphthalene-1,4-dione?
The canonical SMILES for 2,3,4a,8a-tetrachloro-6-ethenyl-5-(3-hydroxy-4-methoxyphenyl)-5,8-dihydronaphthalene-1,4-dione is C=CC1=CCC2(Cl)C(=O)C(Cl)=C(Cl)C(=O)C2(Cl)C1c1ccc(OC)c(O)c1.
What is the InChIKey of 2,3,4a,8a-tetrachloro-6-ethenyl-5-(3-hydroxy-4-methoxyphenyl)-5,8-dihydronaphthalene-1,4-dione?
The InChIKey is JIFYNTVCDNFXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl4O4/c1-3-9-6-7-18(22)16(25)14(20)15(21)17(26)19(18,23)13(9)10-4-5-12(27-2)11(24)8-10/h3-6,8,13,24H,1,7H2,2H3.
What are the key properties of 2,3,4a,8a-tetrachloro-6-ethenyl-5-(3-hydroxy-4-methoxyphenyl)-5,8-dihydronaphthalene-1,4-dione?
2,3,4a,8a-tetrachloro-6-ethenyl-5-(3-hydroxy-4-methoxyphenyl)-5,8-dihydronaphthalene-1,4-dione has a molecular weight of 448.13 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4a,8a-tetrachloro-6-ethenyl-5-(3-hydroxy-4-methoxyphenyl)-5,8-dihydronaphthalene-1,4-dione is sourced from PubChem (CID 4625475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).