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

C30H31NO7 — CID 18811710

IUPAC(4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
SMILESCOCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2)C1c1ccc(OC)c(OC)c1
InChIInChI=1S/C30H31NO7/c1-35-17-7-16-31-27(22-12-15-24(36-2)25(18-22)37-3)26(29(33)30(31)34)28(32)21-10-13-23(14-11-21)38-19-20-8-5-4-6-9-20/h4-6,8-15,18,27,32H,7,16-17,19H2,1-3H3/b28-26+
InChIKeyXZWMQRYZNSLEBT-BYCLXTJYSA-N
MW517.58 g/mol
LogP4.74
Rot. Bonds11

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

(4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione (PubChem CID 18811710) has the molecular formula C30H31NO7 and a molecular weight of 517.58 g/mol. Its IUPAC name is (4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
PubChem CID18811710
Molecular FormulaC30H31NO7
Molecular Weight517.58 g/mol
Exact Mass517.21
IUPAC Name(4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
SMILESCOCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2)C1c1ccc(OC)c(OC)c1
InChIInChI=1S/C30H31NO7/c1-35-17-7-16-31-27(22-12-15-24(36-2)25(18-22)37-3)26(29(33)30(31)34)28(32)21-10-13-23(14-11-21)38-19-20-8-5-4-6-9-20/h4-6,8-15,18,27,32H,7,16-17,19H2,1-3H3/b28-26+
InChIKeyXZWMQRYZNSLEBT-BYCLXTJYSA-N
XLogP4.74
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.58
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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(phenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 4072864
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-methoxypropyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 108703030
(4Z)-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(3-methoxypropyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 108703007
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 108702982
(4E)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 18811616
(4E)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methoxyethyl)-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 6190992
(5S)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 41080457
(4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108703186
(4E)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(3-methoxypropyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 108703025
(4E,5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 98319236
(4E,5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98367409
(4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6045567

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione (CID 18811710) is (4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione is COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3ccccc3)cc2)C1c1ccc(OC)c(OC)c1.
What is the InChIKey of (4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The InChIKey is XZWMQRYZNSLEBT-BYCLXTJYSA-N. The full InChI is InChI=1S/C30H31NO7/c1-35-17-7-16-31-27(22-12-15-24(36-2)25(18-22)37-3)26(29(33)30(31)34)28(32)21-10-13-23(14-11-21)38-19-20-8-5-4-6-9-20/h4-6,8-15,18,27,32H,7,16-17,19H2,1-3H3/b28-26+.
What are the key properties of (4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
(4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione has a molecular weight of 517.58 g/mol, XLogP of 4.74, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 18811710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).