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

C30H30N2O4 — CID 98362898

IUPAC(4E,5S)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
SMILESC[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCc4ccccc4)[C@H]3c3ccc(N(C)C)cc3)ccc2O1
InChIInChI=1S/C30H30N2O4/c1-19-17-23-18-22(11-14-25(23)36-19)28(33)26-27(21-9-12-24(13-10-21)31(2)3)32(30(35)29(26)34)16-15-20-7-5-4-6-8-20/h4-14,18-19,27,33H,15-17H2,1-3H3/b28-26+/t19-,27+/m1/s1
InChIKeyLQSYHLIDDKKMIS-JLPDLQRYSA-N
MW482.58 g/mol
LogP4.74
Rot. Bonds6

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

(4E,5S)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione (PubChem CID 98362898) has the molecular formula C30H30N2O4 and a molecular weight of 482.58 g/mol. Its IUPAC name is (4E,5S)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
PubChem CID98362898
Molecular FormulaC30H30N2O4
Molecular Weight482.58 g/mol
Exact Mass482.22
IUPAC Name(4E,5S)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
SMILESC[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCc4ccccc4)[C@H]3c3ccc(N(C)C)cc3)ccc2O1
InChIInChI=1S/C30H30N2O4/c1-19-17-23-18-22(11-14-25(23)36-19)28(33)26-27(21-9-12-24(13-10-21)31(2)3)32(30(35)29(26)34)16-15-20-7-5-4-6-8-20/h4-14,18-19,27,33H,15-17H2,1-3H3/b28-26+/t19-,27+/m1/s1
InChIKeyLQSYHLIDDKKMIS-JLPDLQRYSA-N
XLogP4.74
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'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

(4E,5R)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-phenyl-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 98337474
(4E,5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-methylphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 98337920
(5R)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(4-methylphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 41012494
(4E,5S)-5-(4-bromophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 98318857
(4E,5S)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 98362771
(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 46859006
(4E,5S)-5-(3,4-dichlorophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 98362710
(4E,5S)-5-(3,4-dichlorophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 98362712
5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 3393828
1-[2-(diethylamino)ethyl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
CID 4287931
(5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-hydroxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 41011923
(5R)-5-(4-butoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 41012055

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5S)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione (CID 98362898) is (4E,5S)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione is C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCc4ccccc4)[C@H]3c3ccc(N(C)C)cc3)ccc2O1.
What is the InChIKey of (4E,5S)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione?
The InChIKey is LQSYHLIDDKKMIS-JLPDLQRYSA-N. The full InChI is InChI=1S/C30H30N2O4/c1-19-17-23-18-22(11-14-25(23)36-19)28(33)26-27(21-9-12-24(13-10-21)31(2)3)32(30(35)29(26)34)16-15-20-7-5-4-6-8-20/h4-14,18-19,27,33H,15-17H2,1-3H3/b28-26+/t19-,27+/m1/s1.
What are the key properties of (4E,5S)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione?
(4E,5S)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione has a molecular weight of 482.58 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5S)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98362898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).