(4aS,5R,8aR)-2,3,4a,8a-tetrachloro-6-ethenyl-5-(3-ethoxy-4-hydroxyphenyl)-5,8-dihydronaphthalene-1,4-dione

C20H16Cl4O4 — CID 6637730

IUPAC(4aS,5R,8aR)-2,3,4a,8a-tetrachloro-6-ethenyl-5-(3-ethoxy-4-hydroxyphenyl)-5,8-dihydronaphthalene-1,4-dione
SMILESC=CC1=CC[C@@]2(Cl)C(=O)C(Cl)=C(Cl)C(=O)[C@@]2(Cl)[C@H]1c1ccc(O)c(OCC)c1
InChIInChI=1S/C20H16Cl4O4/c1-3-10-7-8-19(23)17(26)15(21)16(22)18(27)20(19,24)14(10)11-5-6-12(25)13(9-11)28-4-2/h3,5-7,9,14,25H,1,4,8H2,2H3/t14-,19-,20+/m1/s1
InChIKeyHVVGCHOHTBUNOR-XMCHAPAWSA-N
MW462.16 g/mol
LogP5.19
Rot. Bonds4

About (4aS,5R,8aR)-2,3,4a,8a-tetrachloro-6-ethenyl-5-(3-ethoxy-4-hydroxyphenyl)-5,8-dihydronaphthalene-1,4-dione

(4aS,5R,8aR)-2,3,4a,8a-tetrachloro-6-ethenyl-5-(3-ethoxy-4-hydroxyphenyl)-5,8-dihydronaphthalene-1,4-dione (PubChem CID 6637730) has the molecular formula C20H16Cl4O4 and a molecular weight of 462.16 g/mol. Its IUPAC name is (4aS,5R,8aR)-2,3,4a,8a-tetrachloro-6-ethenyl-5-(3-ethoxy-4-hydroxyphenyl)-5,8-dihydronaphthalene-1,4-dione.

Molecular Properties

Compound Name(4aS,5R,8aR)-2,3,4a,8a-tetrachloro-6-ethenyl-5-(3-ethoxy-4-hydroxyphenyl)-5,8-dihydronaphthalene-1,4-dione
PubChem CID6637730
Molecular FormulaC20H16Cl4O4
Molecular Weight462.16 g/mol
Exact Mass459.98
IUPAC Name(4aS,5R,8aR)-2,3,4a,8a-tetrachloro-6-ethenyl-5-(3-ethoxy-4-hydroxyphenyl)-5,8-dihydronaphthalene-1,4-dione
SMILESC=CC1=CC[C@@]2(Cl)C(=O)C(Cl)=C(Cl)C(=O)[C@@]2(Cl)[C@H]1c1ccc(O)c(OCC)c1
InChIInChI=1S/C20H16Cl4O4/c1-3-10-7-8-19(23)17(26)15(21)16(22)18(27)20(19,24)14(10)11-5-6-12(25)13(9-11)28-4-2/h3,5-7,9,14,25H,1,4,8H2,2H3/t14-,19-,20+/m1/s1
InChIKeyHVVGCHOHTBUNOR-XMCHAPAWSA-N
XLogP5.19
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.16
LogP ≤ 55.19
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 (4aS,5R,8aR)-2,3,4a,8a-tetrachloro-6-ethenyl-5-(3-ethoxy-4-hydroxyphenyl)-5,8-dihydronaphthalene-1,4-dione?
The IUPAC name of (4aS,5R,8aR)-2,3,4a,8a-tetrachloro-6-ethenyl-5-(3-ethoxy-4-hydroxyphenyl)-5,8-dihydronaphthalene-1,4-dione (CID 6637730) is (4aS,5R,8aR)-2,3,4a,8a-tetrachloro-6-ethenyl-5-(3-ethoxy-4-hydroxyphenyl)-5,8-dihydronaphthalene-1,4-dione.
What is the SMILES notation for (4aS,5R,8aR)-2,3,4a,8a-tetrachloro-6-ethenyl-5-(3-ethoxy-4-hydroxyphenyl)-5,8-dihydronaphthalene-1,4-dione?
The canonical SMILES for (4aS,5R,8aR)-2,3,4a,8a-tetrachloro-6-ethenyl-5-(3-ethoxy-4-hydroxyphenyl)-5,8-dihydronaphthalene-1,4-dione is C=CC1=CC[C@@]2(Cl)C(=O)C(Cl)=C(Cl)C(=O)[C@@]2(Cl)[C@H]1c1ccc(O)c(OCC)c1.
What is the InChIKey of (4aS,5R,8aR)-2,3,4a,8a-tetrachloro-6-ethenyl-5-(3-ethoxy-4-hydroxyphenyl)-5,8-dihydronaphthalene-1,4-dione?
The InChIKey is HVVGCHOHTBUNOR-XMCHAPAWSA-N. The full InChI is InChI=1S/C20H16Cl4O4/c1-3-10-7-8-19(23)17(26)15(21)16(22)18(27)20(19,24)14(10)11-5-6-12(25)13(9-11)28-4-2/h3,5-7,9,14,25H,1,4,8H2,2H3/t14-,19-,20+/m1/s1.
What are the key properties of (4aS,5R,8aR)-2,3,4a,8a-tetrachloro-6-ethenyl-5-(3-ethoxy-4-hydroxyphenyl)-5,8-dihydronaphthalene-1,4-dione?
(4aS,5R,8aR)-2,3,4a,8a-tetrachloro-6-ethenyl-5-(3-ethoxy-4-hydroxyphenyl)-5,8-dihydronaphthalene-1,4-dione has a molecular weight of 462.16 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,8aR)-2,3,4a,8a-tetrachloro-6-ethenyl-5-(3-ethoxy-4-hydroxyphenyl)-5,8-dihydronaphthalene-1,4-dione is sourced from PubChem (CID 6637730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).