(5S)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione

C27H31NO7 — CID 27304476

IUPAC(5S)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
SMILESC=CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCOC)[C@H]2c2ccc(OCC)c(OC)c2)cc1
InChIInChI=1S/C27H31NO7/c1-5-15-35-20-11-8-18(9-12-20)25(29)23-24(28(14-7-16-32-3)27(31)26(23)30)19-10-13-21(34-6-2)22(17-19)33-4/h5,8-13,17,24,29H,1,6-7,14-16H2,2-4H3/t24-/m0/s1
InChIKeyGDIRHLNRIGLJKO-DEOSSOPVSA-N
MW481.55 g/mol
LogP4.12
Rot. Bonds12

About (5S)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione

(5S)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione (PubChem CID 27304476) has the molecular formula C27H31NO7 and a molecular weight of 481.55 g/mol. Its IUPAC name is (5S)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
PubChem CID27304476
Molecular FormulaC27H31NO7
Molecular Weight481.55 g/mol
Exact Mass481.21
IUPAC Name(5S)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
SMILESC=CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCOC)[C@H]2c2ccc(OCC)c(OC)c2)cc1
InChIInChI=1S/C27H31NO7/c1-5-15-35-20-11-8-18(9-12-20)25(29)23-24(28(14-7-16-32-3)27(31)26(23)30)19-10-13-21(34-6-2)22(17-19)33-4/h5,8-13,17,24,29H,1,6-7,14-16H2,2-4H3/t24-/m0/s1
InChIKeyGDIRHLNRIGLJKO-DEOSSOPVSA-N
XLogP4.12
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 54.12
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 6118888
(5S)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-methoxypropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 27304115
5-(3,4-diethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 3464612
(4E)-5-(4-butoxy-3-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6119109
(5R)-5-(4-ethylphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 27302314
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 40504360
(4E)-5-(3,4-diethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6168461
(4E)-5-(4-ethoxy-3-methoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6169964
(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-ethoxy-3-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6170315
(5S)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 28950875
1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 3411892
(4E)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 6171511

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione (CID 27304476) is (5S)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione is C=CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCOC)[C@H]2c2ccc(OCC)c(OC)c2)cc1.
What is the InChIKey of (5S)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The InChIKey is GDIRHLNRIGLJKO-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H31NO7/c1-5-15-35-20-11-8-18(9-12-20)25(29)23-24(28(14-7-16-32-3)27(31)26(23)30)19-10-13-21(34-6-2)22(17-19)33-4/h5,8-13,17,24,29H,1,6-7,14-16H2,2-4H3/t24-/m0/s1.
What are the key properties of (5S)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
(5S)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione has a molecular weight of 481.55 g/mol, XLogP of 4.12, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 27304476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).