(5R)-1-[(3S)-1,1-dioxothiolan-3-yl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

C26H29NO6S — CID 42278428

IUPAC(5R)-1-[(3S)-1,1-dioxothiolan-3-yl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
SMILESCCOc1cccc(C(O)=C2C(=O)C(=O)N([C@H]3CCS(=O)(=O)C3)[C@@H]2c2ccc(C(C)C)cc2)c1
InChIInChI=1S/C26H29NO6S/c1-4-33-21-7-5-6-19(14-21)24(28)22-23(18-10-8-17(9-11-18)16(2)3)27(26(30)25(22)29)20-12-13-34(31,32)15-20/h5-11,14,16,20,23,28H,4,12-13,15H2,1-3H3/t20-,23+/m0/s1
InChIKeyKIPURPRGVAOVQA-NZQKXSOJSA-N
MW483.59 g/mol
LogP3.82
Rot. Bonds6

About (5R)-1-[(3S)-1,1-dioxothiolan-3-yl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

(5R)-1-[(3S)-1,1-dioxothiolan-3-yl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 42278428) has the molecular formula C26H29NO6S and a molecular weight of 483.59 g/mol. Its IUPAC name is (5R)-1-[(3S)-1,1-dioxothiolan-3-yl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-1-[(3S)-1,1-dioxothiolan-3-yl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
PubChem CID42278428
Molecular FormulaC26H29NO6S
Molecular Weight483.59 g/mol
Exact Mass483.17
IUPAC Name(5R)-1-[(3S)-1,1-dioxothiolan-3-yl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
SMILESCCOc1cccc(C(O)=C2C(=O)C(=O)N([C@H]3CCS(=O)(=O)C3)[C@@H]2c2ccc(C(C)C)cc2)c1
InChIInChI=1S/C26H29NO6S/c1-4-33-21-7-5-6-19(14-21)24(28)22-23(18-10-8-17(9-11-18)16(2)3)27(26(30)25(22)29)20-12-13-34(31,32)15-20/h5-11,14,16,20,23,28H,4,12-13,15H2,1-3H3/t20-,23+/m0/s1
InChIKeyKIPURPRGVAOVQA-NZQKXSOJSA-N
XLogP3.82
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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)-5-(4-bromophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 42278431
(5R)-1-[(3R)-1,1-dioxothiolan-3-yl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 42278417
(4Z)-5-(4-chlorophenyl)-1-cyclohexyl-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108600457
(4Z)-1-cyclopentyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108644147
(4Z)-1-cyclopentyl-5-(4-ethoxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108635891
(4Z)-1-cyclopentyl-5-(4-ethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108635888
(4Z)-1-cyclohexyl-5-(3-ethoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 108596537
(4Z)-1-cyclopentyl-5-(3-ethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108636891
(4Z)-1-cyclopentyl-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108640843
(4Z)-1-cyclopentyl-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108618074
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108679557
(4Z)-1-(4-ethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108679883

Frequently Asked Questions

What is the IUPAC name of (5R)-1-[(3S)-1,1-dioxothiolan-3-yl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (5R)-1-[(3S)-1,1-dioxothiolan-3-yl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (CID 42278428) is (5R)-1-[(3S)-1,1-dioxothiolan-3-yl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-1-[(3S)-1,1-dioxothiolan-3-yl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-1-[(3S)-1,1-dioxothiolan-3-yl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is CCOc1cccc(C(O)=C2C(=O)C(=O)N([C@H]3CCS(=O)(=O)C3)[C@@H]2c2ccc(C(C)C)cc2)c1.
What is the InChIKey of (5R)-1-[(3S)-1,1-dioxothiolan-3-yl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The InChIKey is KIPURPRGVAOVQA-NZQKXSOJSA-N. The full InChI is InChI=1S/C26H29NO6S/c1-4-33-21-7-5-6-19(14-21)24(28)22-23(18-10-8-17(9-11-18)16(2)3)27(26(30)25(22)29)20-12-13-34(31,32)15-20/h5-11,14,16,20,23,28H,4,12-13,15H2,1-3H3/t20-,23+/m0/s1.
What are the key properties of (5R)-1-[(3S)-1,1-dioxothiolan-3-yl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
(5R)-1-[(3S)-1,1-dioxothiolan-3-yl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 483.59 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-[(3S)-1,1-dioxothiolan-3-yl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 42278428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).