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

C29H29NO6 — CID 4072864

IUPAC4-[hydroxy(phenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
SMILESCOCCCN1C(=O)C(=O)C(=C(O)c2ccccc2)C1c1ccc(OCc2ccccc2)c(OC)c1
InChIInChI=1S/C29H29NO6/c1-34-17-9-16-30-26(25(28(32)29(30)33)27(31)21-12-7-4-8-13-21)22-14-15-23(24(18-22)35-2)36-19-20-10-5-3-6-11-20/h3-8,10-15,18,26,31H,9,16-17,19H2,1-2H3
InChIKeyCLSHSGDGMKPJAL-UHFFFAOYSA-N
MW487.55 g/mol
LogP4.73
Rot. Bonds10

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

4-[hydroxy(phenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione (PubChem CID 4072864) has the molecular formula C29H29NO6 and a molecular weight of 487.55 g/mol. Its IUPAC name is 4-[hydroxy(phenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[hydroxy(phenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
PubChem CID4072864
Molecular FormulaC29H29NO6
Molecular Weight487.55 g/mol
Exact Mass487.20
IUPAC Name4-[hydroxy(phenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
SMILESCOCCCN1C(=O)C(=O)C(=C(O)c2ccccc2)C1c1ccc(OCc2ccccc2)c(OC)c1
InChIInChI=1S/C29H29NO6/c1-34-17-9-16-30-26(25(28(32)29(30)33)27(31)21-12-7-4-8-13-21)22-14-15-23(24(18-22)35-2)36-19-20-10-5-3-6-11-20/h3-8,10-15,18,26,31H,9,16-17,19H2,1-2H3
InChIKeyCLSHSGDGMKPJAL-UHFFFAOYSA-N
XLogP4.73
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.55
LogP ≤ 54.73
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

(4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 18811710
(4E)-5-(3,4-diethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6168461
4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 3280238
(4E,5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 98378023
(4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108703186
(4E)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methoxyethyl)-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 6190992
(4E)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6319815
(4E,5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98367409
5-(4-butoxy-3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 4629873
(4E)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 6293559
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-methoxypropyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 108703030
1-[3-(diethylamino)propyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 3373994

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy(phenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[hydroxy(phenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione (CID 4072864) is 4-[hydroxy(phenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[hydroxy(phenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[hydroxy(phenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione is COCCCN1C(=O)C(=O)C(=C(O)c2ccccc2)C1c1ccc(OCc2ccccc2)c(OC)c1.
What is the InChIKey of 4-[hydroxy(phenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The InChIKey is CLSHSGDGMKPJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO6/c1-34-17-9-16-30-26(25(28(32)29(30)33)27(31)21-12-7-4-8-13-21)22-14-15-23(24(18-22)35-2)36-19-20-10-5-3-6-11-20/h3-8,10-15,18,26,31H,9,16-17,19H2,1-2H3.
What are the key properties of 4-[hydroxy(phenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
4-[hydroxy(phenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione has a molecular weight of 487.55 g/mol, XLogP of 4.73, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy(phenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4072864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).