(5R)-5-(3-bromophenyl)-1-(3-ethoxypropyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione

C23H24BrNO5 — CID 95166837

IUPAC(5R)-5-(3-bromophenyl)-1-(3-ethoxypropyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCOCCCN1C(=O)C(=O)C(=C(O)c2ccc(OC)cc2)[C@H]1c1cccc(Br)c1
InChIInChI=1S/C23H24BrNO5/c1-3-30-13-5-12-25-20(16-6-4-7-17(24)14-16)19(22(27)23(25)28)21(26)15-8-10-18(29-2)11-9-15/h4,6-11,14,20,26H,3,5,12-13H2,1-2H3/t20-/m1/s1
InChIKeyJZIKSSDDCWVRMX-HXUWFJFHSA-N
MW474.35 g/mol
LogP4.31
Rot. Bonds8

About (5R)-5-(3-bromophenyl)-1-(3-ethoxypropyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione

(5R)-5-(3-bromophenyl)-1-(3-ethoxypropyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 95166837) has the molecular formula C23H24BrNO5 and a molecular weight of 474.35 g/mol. Its IUPAC name is (5R)-5-(3-bromophenyl)-1-(3-ethoxypropyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-5-(3-bromophenyl)-1-(3-ethoxypropyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID95166837
Molecular FormulaC23H24BrNO5
Molecular Weight474.35 g/mol
Exact Mass473.08
IUPAC Name(5R)-5-(3-bromophenyl)-1-(3-ethoxypropyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCOCCCN1C(=O)C(=O)C(=C(O)c2ccc(OC)cc2)[C@H]1c1cccc(Br)c1
InChIInChI=1S/C23H24BrNO5/c1-3-30-13-5-12-25-20(16-6-4-7-17(24)14-16)19(22(27)23(25)28)21(26)15-8-10-18(29-2)11-9-15/h4,6-11,14,20,26H,3,5,12-13H2,1-2H3/t20-/m1/s1
InChIKeyJZIKSSDDCWVRMX-HXUWFJFHSA-N
XLogP4.31
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.35
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5R)-1-(3-ethoxypropyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 95166833
(5S)-5-(4-chlorophenyl)-1-(3-ethoxypropyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 95166844
(4E,5R)-4-[(3-bromophenyl)-hydroxymethylidene]-1-hexadecyl-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 98321860
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108578469
(5R)-5-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-ethoxypropyl)pyrrolidine-2,3-dione
CID 95167370
(4E)-5-(3-bromophenyl)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
CID 18811740
5-(3-bromophenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 4697961
4-[[2-(3-bromophenyl)-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
CID 3894870
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-methoxypropyl)-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586596
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-hydroxypropyl)-5-phenylpyrrolidine-2,3-dione
CID 6243946
(4E,5R)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98367551
(4Z)-1-butyl-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108613790

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(3-bromophenyl)-1-(3-ethoxypropyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (5R)-5-(3-bromophenyl)-1-(3-ethoxypropyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 95166837) is (5R)-5-(3-bromophenyl)-1-(3-ethoxypropyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-5-(3-bromophenyl)-1-(3-ethoxypropyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-5-(3-bromophenyl)-1-(3-ethoxypropyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is CCOCCCN1C(=O)C(=O)C(=C(O)c2ccc(OC)cc2)[C@H]1c1cccc(Br)c1.
What is the InChIKey of (5R)-5-(3-bromophenyl)-1-(3-ethoxypropyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is JZIKSSDDCWVRMX-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H24BrNO5/c1-3-30-13-5-12-25-20(16-6-4-7-17(24)14-16)19(22(27)23(25)28)21(26)15-8-10-18(29-2)11-9-15/h4,6-11,14,20,26H,3,5,12-13H2,1-2H3/t20-/m1/s1.
What are the key properties of (5R)-5-(3-bromophenyl)-1-(3-ethoxypropyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
(5R)-5-(3-bromophenyl)-1-(3-ethoxypropyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 474.35 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(3-bromophenyl)-1-(3-ethoxypropyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 95166837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).