(5S)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione

C25H29NO6 — CID 124605475

IUPAC(5S)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(C(O)=C2C(=O)C(=O)N(CCCOC(C)C)[C@H]2c2ccccc2OC)c1
InChIInChI=1S/C25H29NO6/c1-16(2)32-14-8-13-26-22(19-11-5-6-12-20(19)31-4)21(24(28)25(26)29)23(27)17-9-7-10-18(15-17)30-3/h5-7,9-12,15-16,22,27H,8,13-14H2,1-4H3/t22-/m0/s1
InChIKeyGMAXEXATUABGHB-QFIPXVFZSA-N
MW439.51 g/mol
LogP3.94
Rot. Bonds9

About (5S)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione

(5S)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione (PubChem CID 124605475) has the molecular formula C25H29NO6 and a molecular weight of 439.51 g/mol. Its IUPAC name is (5S)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
PubChem CID124605475
Molecular FormulaC25H29NO6
Molecular Weight439.51 g/mol
Exact Mass439.20
IUPAC Name(5S)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(C(O)=C2C(=O)C(=O)N(CCCOC(C)C)[C@H]2c2ccccc2OC)c1
InChIInChI=1S/C25H29NO6/c1-16(2)32-14-8-13-26-22(19-11-5-6-12-20(19)31-4)21(24(28)25(26)29)23(27)17-9-7-10-18(15-17)30-3/h5-7,9-12,15-16,22,27H,8,13-14H2,1-4H3/t22-/m0/s1
InChIKeyGMAXEXATUABGHB-QFIPXVFZSA-N
XLogP3.94
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-[hydroxy-(3-methoxyphenyl)methylidene]-5-phenyl-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 132706775
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-phenyl-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 91972418
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108580063
(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 124605466
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108580074
3-[(2S)-3-[hydroxy-(3-methoxyphenyl)methylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propyl-dimethylazanium
CID 7447791
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108618021
4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-propan-2-yloxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 132717412
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-propan-2-yloxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 102565321
(4E)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108614196
(4E)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108614227
5-(furan-2-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 74081532

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione (CID 124605475) is (5S)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione is COc1cccc(C(O)=C2C(=O)C(=O)N(CCCOC(C)C)[C@H]2c2ccccc2OC)c1.
What is the InChIKey of (5S)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione?
The InChIKey is GMAXEXATUABGHB-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H29NO6/c1-16(2)32-14-8-13-26-22(19-11-5-6-12-20(19)31-4)21(24(28)25(26)29)23(27)17-9-7-10-18(15-17)30-3/h5-7,9-12,15-16,22,27H,8,13-14H2,1-4H3/t22-/m0/s1.
What are the key properties of (5S)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione?
(5S)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione has a molecular weight of 439.51 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 124605475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).