(4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-propylpyrrolidine-2,3-dione

C31H33NO6 — CID 108703186

IUPAC(4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-propylpyrrolidine-2,3-dione
SMILESCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCC)C2c2ccc(OCc3ccccc3)c(OC)c2)cc1
InChIInChI=1S/C31H33NO6/c1-4-17-32-28(23-13-16-25(26(19-23)36-3)38-20-21-9-7-6-8-10-21)27(30(34)31(32)35)29(33)22-11-14-24(15-12-22)37-18-5-2/h6-16,19,28,33H,4-5,17-18,20H2,1-3H3/b29-27-
InChIKeyBJYBKHALIVDLOF-OHYPFYFLSA-N
MW515.61 g/mol
LogP5.89
Rot. Bonds11

About (4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-propylpyrrolidine-2,3-dione

(4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-propylpyrrolidine-2,3-dione (PubChem CID 108703186) has the molecular formula C31H33NO6 and a molecular weight of 515.61 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-propylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-propylpyrrolidine-2,3-dione
PubChem CID108703186
Molecular FormulaC31H33NO6
Molecular Weight515.61 g/mol
Exact Mass515.23
IUPAC Name(4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-propylpyrrolidine-2,3-dione
SMILESCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCC)C2c2ccc(OCc3ccccc3)c(OC)c2)cc1
InChIInChI=1S/C31H33NO6/c1-4-17-32-28(23-13-16-25(26(19-23)36-3)38-20-21-9-7-6-8-10-21)27(30(34)31(32)35)29(33)22-11-14-24(15-12-22)37-18-5-2/h6-16,19,28,33H,4-5,17-18,20H2,1-3H3/b29-27-
InChIKeyBJYBKHALIVDLOF-OHYPFYFLSA-N
XLogP5.89
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.61
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108703187
(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108703189
5-(3,4-diethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 3470031
1-[3-(dimethylamino)propyl]-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 3491283
(4E)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(4-methoxy-3-phenylmethoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108703462
(4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 18811710
(4E)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methoxyethyl)-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 6190992
4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 3405126
4-[hydroxy(phenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 4072864
(4E)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 6293559
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108703191
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-methoxy-3-phenylmethoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108703445

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-propylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-propylpyrrolidine-2,3-dione (CID 108703186) is (4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-propylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-propylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-propylpyrrolidine-2,3-dione is CCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCC)C2c2ccc(OCc3ccccc3)c(OC)c2)cc1.
What is the InChIKey of (4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-propylpyrrolidine-2,3-dione?
The InChIKey is BJYBKHALIVDLOF-OHYPFYFLSA-N. The full InChI is InChI=1S/C31H33NO6/c1-4-17-32-28(23-13-16-25(26(19-23)36-3)38-20-21-9-7-6-8-10-21)27(30(34)31(32)35)29(33)22-11-14-24(15-12-22)37-18-5-2/h6-16,19,28,33H,4-5,17-18,20H2,1-3H3/b29-27-.
What are the key properties of (4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-propylpyrrolidine-2,3-dione?
(4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-propylpyrrolidine-2,3-dione has a molecular weight of 515.61 g/mol, XLogP of 5.89, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-propylpyrrolidine-2,3-dione is sourced from PubChem (CID 108703186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).