(1S,5R)-3-[5-(4-bromo-3-chlorophenoxy)-2-ethylphenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione

C25H26BrClO3 — CID 123216919

IUPAC(1S,5R)-3-[5-(4-bromo-3-chlorophenoxy)-2-ethylphenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione
SMILESCCc1ccc(Oc2ccc(Br)c(Cl)c2)cc1C1C(=O)[C@@H]2CC[C@](C)(C1=O)C2(C)C
InChIInChI=1S/C25H26BrClO3/c1-5-14-6-7-15(30-16-8-9-19(26)20(27)13-16)12-17(14)21-22(28)18-10-11-25(4,23(21)29)24(18,2)3/h6-9,12-13,18,21H,5,10-11H2,1-4H3/t18-,21?,25+/m0/s1
InChIKeyIGULCRDEGPMWQZ-WXSMBBHDSA-N
MW489.84 g/mol
LogP7.14
Rot. Bonds4

About (1S,5R)-3-[5-(4-bromo-3-chlorophenoxy)-2-ethylphenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione

(1S,5R)-3-[5-(4-bromo-3-chlorophenoxy)-2-ethylphenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione (PubChem CID 123216919) has the molecular formula C25H26BrClO3 and a molecular weight of 489.84 g/mol. Its IUPAC name is (1S,5R)-3-[5-(4-bromo-3-chlorophenoxy)-2-ethylphenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name(1S,5R)-3-[5-(4-bromo-3-chlorophenoxy)-2-ethylphenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione
PubChem CID123216919
Molecular FormulaC25H26BrClO3
Molecular Weight489.84 g/mol
Exact Mass488.08
IUPAC Name(1S,5R)-3-[5-(4-bromo-3-chlorophenoxy)-2-ethylphenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione
SMILESCCc1ccc(Oc2ccc(Br)c(Cl)c2)cc1C1C(=O)[C@@H]2CC[C@](C)(C1=O)C2(C)C
InChIInChI=1S/C25H26BrClO3/c1-5-14-6-7-15(30-16-8-9-19(26)20(27)13-16)12-17(14)21-22(28)18-10-11-25(4,23(21)29)24(18,2)3/h6-9,12-13,18,21H,5,10-11H2,1-4H3/t18-,21?,25+/m0/s1
InChIKeyIGULCRDEGPMWQZ-WXSMBBHDSA-N
XLogP7.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.84
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (1S,5R)-3-[5-(4-bromo-3-chlorophenoxy)-2-ethylphenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of (1S,5R)-3-[5-(4-bromo-3-chlorophenoxy)-2-ethylphenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione (CID 123216919) is (1S,5R)-3-[5-(4-bromo-3-chlorophenoxy)-2-ethylphenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for (1S,5R)-3-[5-(4-bromo-3-chlorophenoxy)-2-ethylphenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for (1S,5R)-3-[5-(4-bromo-3-chlorophenoxy)-2-ethylphenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione is CCc1ccc(Oc2ccc(Br)c(Cl)c2)cc1C1C(=O)[C@@H]2CC[C@](C)(C1=O)C2(C)C.
What is the InChIKey of (1S,5R)-3-[5-(4-bromo-3-chlorophenoxy)-2-ethylphenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione?
The InChIKey is IGULCRDEGPMWQZ-WXSMBBHDSA-N. The full InChI is InChI=1S/C25H26BrClO3/c1-5-14-6-7-15(30-16-8-9-19(26)20(27)13-16)12-17(14)21-22(28)18-10-11-25(4,23(21)29)24(18,2)3/h6-9,12-13,18,21H,5,10-11H2,1-4H3/t18-,21?,25+/m0/s1.
What are the key properties of (1S,5R)-3-[5-(4-bromo-3-chlorophenoxy)-2-ethylphenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione?
(1S,5R)-3-[5-(4-bromo-3-chlorophenoxy)-2-ethylphenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione has a molecular weight of 489.84 g/mol, XLogP of 7.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[5-(4-bromo-3-chlorophenoxy)-2-ethylphenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 123216919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).