1-[2-(2-hydroxyethoxy)ethyl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione

C25H27NO8 — CID 73260379

IUPAC1-[2-(2-hydroxyethoxy)ethyl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESC=CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCOCCO)C2c2ccc(O)c(OC)c2)cc1
InChIInChI=1S/C25H27NO8/c1-3-12-34-18-7-4-16(5-8-18)23(29)21-22(17-6-9-19(28)20(15-17)32-2)26(25(31)24(21)30)10-13-33-14-11-27/h3-9,15,22,27-29H,1,10-14H2,2H3
InChIKeyDQHACKOELAHVKF-UHFFFAOYSA-N
MW469.49 g/mol
LogP2.40
Rot. Bonds11

About 1-[2-(2-hydroxyethoxy)ethyl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione

1-[2-(2-hydroxyethoxy)ethyl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 73260379) has the molecular formula C25H27NO8 and a molecular weight of 469.49 g/mol. Its IUPAC name is 1-[2-(2-hydroxyethoxy)ethyl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-[2-(2-hydroxyethoxy)ethyl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID73260379
Molecular FormulaC25H27NO8
Molecular Weight469.49 g/mol
Exact Mass469.17
IUPAC Name1-[2-(2-hydroxyethoxy)ethyl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESC=CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCOCCO)C2c2ccc(O)c(OC)c2)cc1
InChIInChI=1S/C25H27NO8/c1-3-12-34-18-7-4-16(5-8-18)23(29)21-22(17-6-9-19(28)20(15-17)32-2)26(25(31)24(21)30)10-13-33-14-11-27/h3-9,15,22,27-29H,1,10-14H2,2H3
InChIKeyDQHACKOELAHVKF-UHFFFAOYSA-N
XLogP2.40
TPSA125.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-(dimethylamino)ethyl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 3792826
(4E,5S)-1-[2-(dimethylamino)ethyl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 40984081
(5S)-1-[3-(dimethylamino)propyl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 28914533
(5R)-1-[3-(dimethylamino)propyl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 28914537
(5R)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 28912387
(4Z)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6222966
(5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 27543391
(4E)-5-(3-ethoxy-4-hydroxyphenyl)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 6164552
(5S)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 27304009
(5R)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 41033856
5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 4983671
4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-[2-(2-hydroxyethoxy)ethyl]pyrrolidine-2,3-dione
CID 4650856

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-hydroxyethoxy)ethyl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of 1-[2-(2-hydroxyethoxy)ethyl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 73260379) is 1-[2-(2-hydroxyethoxy)ethyl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for 1-[2-(2-hydroxyethoxy)ethyl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for 1-[2-(2-hydroxyethoxy)ethyl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione is C=CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCOCCO)C2c2ccc(O)c(OC)c2)cc1.
What is the InChIKey of 1-[2-(2-hydroxyethoxy)ethyl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is DQHACKOELAHVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO8/c1-3-12-34-18-7-4-16(5-8-18)23(29)21-22(17-6-9-19(28)20(15-17)32-2)26(25(31)24(21)30)10-13-33-14-11-27/h3-9,15,22,27-29H,1,10-14H2,2H3.
What are the key properties of 1-[2-(2-hydroxyethoxy)ethyl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione?
1-[2-(2-hydroxyethoxy)ethyl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 469.49 g/mol, XLogP of 2.40, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-hydroxyethoxy)ethyl]-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 73260379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).