4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione

C30H31NO7 — CID 3280238

IUPAC4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)C(=C(O)c2ccc(OC)c(C)c2)C1c1ccc(OCc2ccccc2)c(OC)c1
InChIInChI=1S/C30H31NO7/c1-19-16-22(11-12-23(19)36-3)28(32)26-27(31(14-15-35-2)30(34)29(26)33)21-10-13-24(25(17-21)37-4)38-18-20-8-6-5-7-9-20/h5-13,16-17,27,32H,14-15,18H2,1-4H3
InChIKeyOJFUTWPXKDWAAY-UHFFFAOYSA-N
MW517.58 g/mol
LogP4.66
Rot. Bonds10

About 4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione

4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 3280238) has the molecular formula C30H31NO7 and a molecular weight of 517.58 g/mol. Its IUPAC name is 4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
PubChem CID3280238
Molecular FormulaC30H31NO7
Molecular Weight517.58 g/mol
Exact Mass517.21
IUPAC Name4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)C(=C(O)c2ccc(OC)c(C)c2)C1c1ccc(OCc2ccccc2)c(OC)c1
InChIInChI=1S/C30H31NO7/c1-19-16-22(11-12-23(19)36-3)28(32)26-27(31(14-15-35-2)30(34)29(26)33)21-10-13-24(25(17-21)37-4)38-18-20-8-6-5-7-9-20/h5-13,16-17,27,32H,14-15,18H2,1-4H3
InChIKeyOJFUTWPXKDWAAY-UHFFFAOYSA-N
XLogP4.66
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.58
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-5-(4-ethoxy-3-methoxyphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108595903
(4E)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methoxyethyl)-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 6190992
4-[hydroxy(phenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 4072864
(4E,5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 98319236
(4E)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 6293559
(4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(3-hydroxy-4-methoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108663916
(4Z)-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108595905
5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 3493936
(4E)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108664353
(5S)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 41043152
(4E,5R)-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 98349506
5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 3148653

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione (CID 3280238) is 4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione is COCCN1C(=O)C(=O)C(=C(O)c2ccc(OC)c(C)c2)C1c1ccc(OCc2ccccc2)c(OC)c1.
What is the InChIKey of 4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is OJFUTWPXKDWAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO7/c1-19-16-22(11-12-23(19)36-3)28(32)26-27(31(14-15-35-2)30(34)29(26)33)21-10-13-24(25(17-21)37-4)38-18-20-8-6-5-7-9-20/h5-13,16-17,27,32H,14-15,18H2,1-4H3.
What are the key properties of 4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?
4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 517.58 g/mol, XLogP of 4.66, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3280238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).