(4Z)-1-butyl-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione

C27H29NO5 — CID 108664674

IUPAC(4Z)-1-butyl-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
SMILESC=CCOc1cccc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCCC)c1
InChIInChI=1S/C27H29NO5/c1-4-6-12-28-24(18-8-7-9-21(16-18)32-13-5-2)23(26(30)27(28)31)25(29)19-10-11-22-20(15-19)14-17(3)33-22/h5,7-11,15-17,24,29H,2,4,6,12-14H2,1,3H3/b25-23-
InChIKeyBJIQMGGJTRRTSG-BZZOAKBMSA-N
MW447.53 g/mol
LogP4.80
Rot. Bonds8

About (4Z)-1-butyl-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione

(4Z)-1-butyl-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108664674) has the molecular formula C27H29NO5 and a molecular weight of 447.53 g/mol. Its IUPAC name is (4Z)-1-butyl-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-butyl-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108664674
Molecular FormulaC27H29NO5
Molecular Weight447.53 g/mol
Exact Mass447.20
IUPAC Name(4Z)-1-butyl-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
SMILESC=CCOc1cccc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCCC)c1
InChIInChI=1S/C27H29NO5/c1-4-6-12-28-24(18-8-7-9-21(16-18)32-13-5-2)23(26(30)27(28)31)25(29)19-10-11-22-20(15-19)14-17(3)33-22/h5,7-11,15-17,24,29H,2,4,6,12-14H2,1,3H3/b25-23-
InChIKeyBJIQMGGJTRRTSG-BZZOAKBMSA-N
XLogP4.80
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 54.80
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 28855291
(5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 28855279
(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)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-methoxypropyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 98337647
(5R)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-methoxypropyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 41011951
(5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 40905589
4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-methoxyethyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 3792089
(4E,5S)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(2-phenylethyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 98191882
(4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-phenylethyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 51047906
(5R)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 26821556
(4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 51048016
(4E,5S)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 98191947

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-butyl-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-butyl-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (CID 108664674) is (4Z)-1-butyl-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-butyl-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-butyl-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is C=CCOc1cccc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCCC)c1.
What is the InChIKey of (4Z)-1-butyl-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is BJIQMGGJTRRTSG-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H29NO5/c1-4-6-12-28-24(18-8-7-9-21(16-18)32-13-5-2)23(26(30)27(28)31)25(29)19-10-11-22-20(15-19)14-17(3)33-22/h5,7-11,15-17,24,29H,2,4,6,12-14H2,1,3H3/b25-23-.
What are the key properties of (4Z)-1-butyl-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?
(4Z)-1-butyl-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 447.53 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-butyl-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108664674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).