(3R,6R)-3-[2-(4-bromophenyl)-2-oxoethyl]-6-(4-chlorophenyl)-3,5,5-trimethyloxane-2,4-dione

C22H20BrClO4 — CID 1312985

IUPAC(3R,6R)-3-[2-(4-bromophenyl)-2-oxoethyl]-6-(4-chlorophenyl)-3,5,5-trimethyloxane-2,4-dione
SMILESCC1(C)C(=O)[C@@](C)(CC(=O)c2ccc(Br)cc2)C(=O)O[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C22H20BrClO4/c1-21(2)18(14-6-10-16(24)11-7-14)28-20(27)22(3,19(21)26)12-17(25)13-4-8-15(23)9-5-13/h4-11,18H,12H2,1-3H3/t18-,22-/m1/s1
InChIKeyZKWDOXDHFOHMPP-XMSQKQJNSA-N
MW463.76 g/mol
LogP5.57
Rot. Bonds4

About (3R,6R)-3-[2-(4-bromophenyl)-2-oxoethyl]-6-(4-chlorophenyl)-3,5,5-trimethyloxane-2,4-dione

(3R,6R)-3-[2-(4-bromophenyl)-2-oxoethyl]-6-(4-chlorophenyl)-3,5,5-trimethyloxane-2,4-dione (PubChem CID 1312985) has the molecular formula C22H20BrClO4 and a molecular weight of 463.76 g/mol. Its IUPAC name is (3R,6R)-3-[2-(4-bromophenyl)-2-oxoethyl]-6-(4-chlorophenyl)-3,5,5-trimethyloxane-2,4-dione.

Molecular Properties

Compound Name(3R,6R)-3-[2-(4-bromophenyl)-2-oxoethyl]-6-(4-chlorophenyl)-3,5,5-trimethyloxane-2,4-dione
PubChem CID1312985
Molecular FormulaC22H20BrClO4
Molecular Weight463.76 g/mol
Exact Mass462.02
IUPAC Name(3R,6R)-3-[2-(4-bromophenyl)-2-oxoethyl]-6-(4-chlorophenyl)-3,5,5-trimethyloxane-2,4-dione
SMILESCC1(C)C(=O)[C@@](C)(CC(=O)c2ccc(Br)cc2)C(=O)O[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C22H20BrClO4/c1-21(2)18(14-6-10-16(24)11-7-14)28-20(27)22(3,19(21)26)12-17(25)13-4-8-15(23)9-5-13/h4-11,18H,12H2,1-3H3/t18-,22-/m1/s1
InChIKeyZKWDOXDHFOHMPP-XMSQKQJNSA-N
XLogP5.57
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.76
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,6R)-3-[2-(4-bromophenyl)-2-oxoethyl]-6-(4-chlorophenyl)-3,5,5-trimethyloxane-2,4-dione?
The IUPAC name of (3R,6R)-3-[2-(4-bromophenyl)-2-oxoethyl]-6-(4-chlorophenyl)-3,5,5-trimethyloxane-2,4-dione (CID 1312985) is (3R,6R)-3-[2-(4-bromophenyl)-2-oxoethyl]-6-(4-chlorophenyl)-3,5,5-trimethyloxane-2,4-dione.
What is the SMILES notation for (3R,6R)-3-[2-(4-bromophenyl)-2-oxoethyl]-6-(4-chlorophenyl)-3,5,5-trimethyloxane-2,4-dione?
The canonical SMILES for (3R,6R)-3-[2-(4-bromophenyl)-2-oxoethyl]-6-(4-chlorophenyl)-3,5,5-trimethyloxane-2,4-dione is CC1(C)C(=O)[C@@](C)(CC(=O)c2ccc(Br)cc2)C(=O)O[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of (3R,6R)-3-[2-(4-bromophenyl)-2-oxoethyl]-6-(4-chlorophenyl)-3,5,5-trimethyloxane-2,4-dione?
The InChIKey is ZKWDOXDHFOHMPP-XMSQKQJNSA-N. The full InChI is InChI=1S/C22H20BrClO4/c1-21(2)18(14-6-10-16(24)11-7-14)28-20(27)22(3,19(21)26)12-17(25)13-4-8-15(23)9-5-13/h4-11,18H,12H2,1-3H3/t18-,22-/m1/s1.
What are the key properties of (3R,6R)-3-[2-(4-bromophenyl)-2-oxoethyl]-6-(4-chlorophenyl)-3,5,5-trimethyloxane-2,4-dione?
(3R,6R)-3-[2-(4-bromophenyl)-2-oxoethyl]-6-(4-chlorophenyl)-3,5,5-trimethyloxane-2,4-dione has a molecular weight of 463.76 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-3-[2-(4-bromophenyl)-2-oxoethyl]-6-(4-chlorophenyl)-3,5,5-trimethyloxane-2,4-dione is sourced from PubChem (CID 1312985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).