(4E,5R)-5-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione

C25H27ClN2O4 — CID 98374025

IUPAC(4E,5R)-5-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
SMILESC[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)[C@@H]3c3cccc(Cl)c3)ccc2O1
InChIInChI=1S/C25H27ClN2O4/c1-15-12-18-13-17(8-9-20(18)32-15)23(29)21-22(16-6-4-7-19(26)14-16)28(25(31)24(21)30)11-5-10-27(2)3/h4,6-9,13-15,22,29H,5,10-12H2,1-3H3/b23-21+/t15-,22-/m1/s1
InChIKeyFHXCECOEYSRUIB-IUOUCKIRSA-N
MW454.95 g/mol
LogP4.04
Rot. Bonds6

About (4E,5R)-5-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione

(4E,5R)-5-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione (PubChem CID 98374025) has the molecular formula C25H27ClN2O4 and a molecular weight of 454.95 g/mol. Its IUPAC name is (4E,5R)-5-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5R)-5-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
PubChem CID98374025
Molecular FormulaC25H27ClN2O4
Molecular Weight454.95 g/mol
Exact Mass454.17
IUPAC Name(4E,5R)-5-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
SMILESC[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)[C@@H]3c3cccc(Cl)c3)ccc2O1
InChIInChI=1S/C25H27ClN2O4/c1-15-12-18-13-17(8-9-20(18)32-15)23(29)21-22(16-6-4-7-19(26)14-16)28(25(31)24(21)30)11-5-10-27(2)3/h4,6-9,13-15,22,29H,5,10-12H2,1-3H3/b23-21+/t15-,22-/m1/s1
InChIKeyFHXCECOEYSRUIB-IUOUCKIRSA-N
XLogP4.04
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.95
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

5-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
CID 3462092
(4E,5S)-5-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
CID 98314506
5-(3,4-dichlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
CID 4502995
(4E)-5-(2,4-dichlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
CID 6131569
1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 4503499
(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 28857221
(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 6081705
(4E,5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 98191937
(4E,5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 98338016
1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
CID 4503496
5-(4-tert-butylphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
CID 4503276
(5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-[3-(3-methylbutoxy)phenyl]pyrrolidine-2,3-dione
CID 41040189

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-5-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E,5R)-5-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione (CID 98374025) is (4E,5R)-5-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5R)-5-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5R)-5-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione is C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)[C@@H]3c3cccc(Cl)c3)ccc2O1.
What is the InChIKey of (4E,5R)-5-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione?
The InChIKey is FHXCECOEYSRUIB-IUOUCKIRSA-N. The full InChI is InChI=1S/C25H27ClN2O4/c1-15-12-18-13-17(8-9-20(18)32-15)23(29)21-22(16-6-4-7-19(26)14-16)28(25(31)24(21)30)11-5-10-27(2)3/h4,6-9,13-15,22,29H,5,10-12H2,1-3H3/b23-21+/t15-,22-/m1/s1.
What are the key properties of (4E,5R)-5-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione?
(4E,5R)-5-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione has a molecular weight of 454.95 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5R)-5-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 98374025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).