(5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione

C27H31NO7 — CID 41084578

IUPAC(5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCCCOc1cccc([C@@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCOC)c1
InChIInChI=1S/C27H31NO7/c1-3-4-5-12-33-20-8-6-7-18(16-20)24-23(26(30)27(31)28(24)11-13-32-2)25(29)19-9-10-21-22(17-19)35-15-14-34-21/h6-10,16-17,24,29H,3-5,11-15H2,1-2H3/t24-/m1/s1
InChIKeyZNFNRIPAOWSBET-XMMPIXPASA-N
MW481.55 g/mol
LogP4.09
Rot. Bonds10

About (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione

(5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 41084578) has the molecular formula C27H31NO7 and a molecular weight of 481.55 g/mol. Its IUPAC name is (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione
PubChem CID41084578
Molecular FormulaC27H31NO7
Molecular Weight481.55 g/mol
Exact Mass481.21
IUPAC Name(5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCCCOc1cccc([C@@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCOC)c1
InChIInChI=1S/C27H31NO7/c1-3-4-5-12-33-20-8-6-7-18(16-20)24-23(26(30)27(31)28(24)11-13-32-2)25(29)19-9-10-21-22(17-19)35-15-14-34-21/h6-10,16-17,24,29H,3-5,11-15H2,1-2H3/t24-/m1/s1
InChIKeyZNFNRIPAOWSBET-XMMPIXPASA-N
XLogP4.09
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-5-(3-butoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 41084635
5-(3-butoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 3848484
(4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 98382733
(4Z)-1-butyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108664376
(4Z)-1-[3-(diethylamino)propyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione
CID 6238682
(5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione
CID 28852535
(5R)-1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione
CID 41078684
(5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 41064881
(5S)-1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione
CID 41078685
4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione
CID 3375496
(4Z)-5-(3-butoxyphenyl)-1-[3-(diethylamino)propyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione
CID 6238747
(4E,5S)-5-(3-butoxyphenyl)-1-[3-(diethylamino)propyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione
CID 98382666

Frequently Asked Questions

What is the IUPAC name of (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione (CID 41084578) is (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione is CCCCCOc1cccc([C@@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCOC)c1.
What is the InChIKey of (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is ZNFNRIPAOWSBET-XMMPIXPASA-N. The full InChI is InChI=1S/C27H31NO7/c1-3-4-5-12-33-20-8-6-7-18(16-20)24-23(26(30)27(31)28(24)11-13-32-2)25(29)19-9-10-21-22(17-19)35-15-14-34-21/h6-10,16-17,24,29H,3-5,11-15H2,1-2H3/t24-/m1/s1.
What are the key properties of (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione?
(5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 481.55 g/mol, XLogP of 4.09, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 41084578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).