(3R)-1-(4-bromo-3-methoxyphenyl)-3-(2-oxocyclohexyl)pyrrolidine-2,5-dione

C17H18BrNO4 — CID 139259802

IUPAC(3R)-1-(4-bromo-3-methoxyphenyl)-3-(2-oxocyclohexyl)pyrrolidine-2,5-dione
SMILESCOc1cc(N2C(=O)C[C@H](C3CCCCC3=O)C2=O)ccc1Br
InChIInChI=1S/C17H18BrNO4/c1-23-15-8-10(6-7-13(15)18)19-16(21)9-12(17(19)22)11-4-2-3-5-14(11)20/h6-8,11-12H,2-5,9H2,1H3/t11?,12-/m1/s1
InChIKeyMSKZOJOZEBTDJX-PIJUOVFKSA-N
MW380.24 g/mol
LogP3.10
Rot. Bonds3

About (3R)-1-(4-bromo-3-methoxyphenyl)-3-(2-oxocyclohexyl)pyrrolidine-2,5-dione

(3R)-1-(4-bromo-3-methoxyphenyl)-3-(2-oxocyclohexyl)pyrrolidine-2,5-dione (PubChem CID 139259802) has the molecular formula C17H18BrNO4 and a molecular weight of 380.24 g/mol. Its IUPAC name is (3R)-1-(4-bromo-3-methoxyphenyl)-3-(2-oxocyclohexyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-1-(4-bromo-3-methoxyphenyl)-3-(2-oxocyclohexyl)pyrrolidine-2,5-dione
PubChem CID139259802
Molecular FormulaC17H18BrNO4
Molecular Weight380.24 g/mol
Exact Mass379.04
IUPAC Name(3R)-1-(4-bromo-3-methoxyphenyl)-3-(2-oxocyclohexyl)pyrrolidine-2,5-dione
SMILESCOc1cc(N2C(=O)C[C@H](C3CCCCC3=O)C2=O)ccc1Br
InChIInChI=1S/C17H18BrNO4/c1-23-15-8-10(6-7-13(15)18)19-16(21)9-12(17(19)22)11-4-2-3-5-14(11)20/h6-8,11-12H,2-5,9H2,1H3/t11?,12-/m1/s1
InChIKeyMSKZOJOZEBTDJX-PIJUOVFKSA-N
XLogP3.10
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.24
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-bromo-3-methoxyphenyl)-3-(2-oxocyclohexyl)pyrrolidine-2,5-dione?
The IUPAC name of (3R)-1-(4-bromo-3-methoxyphenyl)-3-(2-oxocyclohexyl)pyrrolidine-2,5-dione (CID 139259802) is (3R)-1-(4-bromo-3-methoxyphenyl)-3-(2-oxocyclohexyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-1-(4-bromo-3-methoxyphenyl)-3-(2-oxocyclohexyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-1-(4-bromo-3-methoxyphenyl)-3-(2-oxocyclohexyl)pyrrolidine-2,5-dione is COc1cc(N2C(=O)C[C@H](C3CCCCC3=O)C2=O)ccc1Br.
What is the InChIKey of (3R)-1-(4-bromo-3-methoxyphenyl)-3-(2-oxocyclohexyl)pyrrolidine-2,5-dione?
The InChIKey is MSKZOJOZEBTDJX-PIJUOVFKSA-N. The full InChI is InChI=1S/C17H18BrNO4/c1-23-15-8-10(6-7-13(15)18)19-16(21)9-12(17(19)22)11-4-2-3-5-14(11)20/h6-8,11-12H,2-5,9H2,1H3/t11?,12-/m1/s1.
What are the key properties of (3R)-1-(4-bromo-3-methoxyphenyl)-3-(2-oxocyclohexyl)pyrrolidine-2,5-dione?
(3R)-1-(4-bromo-3-methoxyphenyl)-3-(2-oxocyclohexyl)pyrrolidine-2,5-dione has a molecular weight of 380.24 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-bromo-3-methoxyphenyl)-3-(2-oxocyclohexyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 139259802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).