(5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione

C33H35NO6 — CID 98128749

IUPAC(5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCCOc1ccc(C(O)=C2C(=O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C33H35NO6/c1-2-3-19-38-26-17-13-25(14-18-26)31(35)29-30(34(33(37)32(29)36)21-28-10-7-20-39-28)24-11-15-27(16-12-24)40-22-23-8-5-4-6-9-23/h4-6,8-9,11-18,28,30,35H,2-3,7,10,19-22H2,1H3/t28-,30-/m0/s1
InChIKeyWMSMRXFGMFAOPS-JDXGNMNLSA-N
MW541.64 g/mol
LogP6.05
Rot. Bonds11

About (5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione

(5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 98128749) has the molecular formula C33H35NO6 and a molecular weight of 541.64 g/mol. Its IUPAC name is (5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
PubChem CID98128749
Molecular FormulaC33H35NO6
Molecular Weight541.64 g/mol
Exact Mass541.25
IUPAC Name(5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
SMILESCCCCOc1ccc(C(O)=C2C(=O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C33H35NO6/c1-2-3-19-38-26-17-13-25(14-18-26)31(35)29-30(34(33(37)32(29)36)21-28-10-7-20-39-28)24-11-15-27(16-12-24)40-22-23-8-5-4-6-9-23/h4-6,8-9,11-18,28,30,35H,2-3,7,10,19-22H2,1H3/t28-,30-/m0/s1
InChIKeyWMSMRXFGMFAOPS-JDXGNMNLSA-N
XLogP6.05
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.64
LogP ≤ 56.05
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'}

Analyze (5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5R)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[[(2R)-oxolan-2-yl]methyl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 98128750
(4E)-4-[hydroxy(phenyl)methylidene]-1-(oxolan-2-ylmethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 6120962
(5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 1033346
(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-butoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 27303610
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 6120861
(5S)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 40995391
5-(4-butoxyphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 5191617
(5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 98128745
4-[(4-butoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 3471634
(5S)-5-(4-ethylphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 27303185
5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 4634219
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634193

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione (CID 98128749) is (5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione is CCCCOc1ccc(C(O)=C2C(=O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(OCc3ccccc3)cc2)cc1.
What is the InChIKey of (5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is WMSMRXFGMFAOPS-JDXGNMNLSA-N. The full InChI is InChI=1S/C33H35NO6/c1-2-3-19-38-26-17-13-25(14-18-26)31(35)29-30(34(33(37)32(29)36)21-28-10-7-20-39-28)24-11-15-27(16-12-24)40-22-23-8-5-4-6-9-23/h4-6,8-9,11-18,28,30,35H,2-3,7,10,19-22H2,1H3/t28-,30-/m0/s1.
What are the key properties of (5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?
(5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 541.64 g/mol, XLogP of 6.05, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98128749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).