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

C19H13BrCl4O4 — CID 6637734

IUPAC(4aS,5R,8aR)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,3,4a,8a-tetrachloro-6-ethenyl-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]1c1cc(Br)c(O)c(OC)c1
InChIInChI=1S/C19H13BrCl4O4/c1-3-8-4-5-18(23)16(26)13(21)14(22)17(27)19(18,24)12(8)9-6-10(20)15(25)11(7-9)28-2/h3-4,6-7,12,25H,1,5H2,2H3/t12-,18-,19+/m1/s1
InChIKeyUEOYZWFBSHUBHG-DPMMWBKBSA-N
MW527.03 g/mol
LogP5.56
Rot. Bonds3

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

(4aS,5R,8aR)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,3,4a,8a-tetrachloro-6-ethenyl-5,8-dihydronaphthalene-1,4-dione (PubChem CID 6637734) has the molecular formula C19H13BrCl4O4 and a molecular weight of 527.03 g/mol. Its IUPAC name is (4aS,5R,8aR)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,3,4a,8a-tetrachloro-6-ethenyl-5,8-dihydronaphthalene-1,4-dione.

Molecular Properties

Compound Name(4aS,5R,8aR)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,3,4a,8a-tetrachloro-6-ethenyl-5,8-dihydronaphthalene-1,4-dione
PubChem CID6637734
Molecular FormulaC19H13BrCl4O4
Molecular Weight527.03 g/mol
Exact Mass523.88
IUPAC Name(4aS,5R,8aR)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,3,4a,8a-tetrachloro-6-ethenyl-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]1c1cc(Br)c(O)c(OC)c1
InChIInChI=1S/C19H13BrCl4O4/c1-3-8-4-5-18(23)16(26)13(21)14(22)17(27)19(18,24)12(8)9-6-10(20)15(25)11(7-9)28-2/h3-4,6-7,12,25H,1,5H2,2H3/t12-,18-,19+/m1/s1
InChIKeyUEOYZWFBSHUBHG-DPMMWBKBSA-N
XLogP5.56
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.03
LogP ≤ 55.56
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)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,3,4a,8a-tetrachloro-6-ethenyl-5,8-dihydronaphthalene-1,4-dione?
The IUPAC name of (4aS,5R,8aR)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,3,4a,8a-tetrachloro-6-ethenyl-5,8-dihydronaphthalene-1,4-dione (CID 6637734) is (4aS,5R,8aR)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,3,4a,8a-tetrachloro-6-ethenyl-5,8-dihydronaphthalene-1,4-dione.
What is the SMILES notation for (4aS,5R,8aR)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,3,4a,8a-tetrachloro-6-ethenyl-5,8-dihydronaphthalene-1,4-dione?
The canonical SMILES for (4aS,5R,8aR)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,3,4a,8a-tetrachloro-6-ethenyl-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]1c1cc(Br)c(O)c(OC)c1.
What is the InChIKey of (4aS,5R,8aR)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,3,4a,8a-tetrachloro-6-ethenyl-5,8-dihydronaphthalene-1,4-dione?
The InChIKey is UEOYZWFBSHUBHG-DPMMWBKBSA-N. The full InChI is InChI=1S/C19H13BrCl4O4/c1-3-8-4-5-18(23)16(26)13(21)14(22)17(27)19(18,24)12(8)9-6-10(20)15(25)11(7-9)28-2/h3-4,6-7,12,25H,1,5H2,2H3/t12-,18-,19+/m1/s1.
What are the key properties of (4aS,5R,8aR)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,3,4a,8a-tetrachloro-6-ethenyl-5,8-dihydronaphthalene-1,4-dione?
(4aS,5R,8aR)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,3,4a,8a-tetrachloro-6-ethenyl-5,8-dihydronaphthalene-1,4-dione has a molecular weight of 527.03 g/mol, XLogP of 5.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,8aR)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,3,4a,8a-tetrachloro-6-ethenyl-5,8-dihydronaphthalene-1,4-dione is sourced from PubChem (CID 6637734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).