(4E,5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione

C29H29NO6 — CID 98343889

IUPAC(4E,5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
SMILESCOCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccc(O)cc1
InChIInChI=1S/C29H29NO6/c1-19-5-3-6-20(17-19)18-36-24-13-9-22(10-14-24)27(32)25-26(21-7-11-23(31)12-8-21)30(15-4-16-35-2)29(34)28(25)33/h3,5-14,17,26,31-32H,4,15-16,18H2,1-2H3/b27-25+/t26-/m0/s1
InChIKeyOWQKSAJIKWNWHZ-CZNAVJSXSA-N
MW487.55 g/mol
LogP4.74
Rot. Bonds9

About (4E,5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione

(4E,5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione (PubChem CID 98343889) has the molecular formula C29H29NO6 and a molecular weight of 487.55 g/mol. Its IUPAC name is (4E,5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
PubChem CID98343889
Molecular FormulaC29H29NO6
Molecular Weight487.55 g/mol
Exact Mass487.20
IUPAC Name(4E,5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
SMILESCOCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccc(O)cc1
InChIInChI=1S/C29H29NO6/c1-19-5-3-6-20(17-19)18-36-24-13-9-22(10-14-24)27(32)25-26(21-7-11-23(31)12-8-21)30(15-4-16-35-2)29(34)28(25)33/h3,5-14,17,26,31-32H,4,15-16,18H2,1-2H3/b27-25+/t26-/m0/s1
InChIKeyOWQKSAJIKWNWHZ-CZNAVJSXSA-N
XLogP4.74
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.55
LogP ≤ 54.74
H-Bond Donors ≤ 52
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,5R)-5-(4-chlorophenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98345596
methyl 4-[(2R)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)-4,5-dioxopyrrolidin-2-yl]benzoate
CID 41100789
(4E,5R)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 98345758
4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methoxyethyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 3273684
(5S)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 41080457
(5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 41080182
4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 3697530
(4Z)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 45031356
4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione
CID 3785625
5-(3-bromophenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 4697961
(4E,5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98345297
(4Z)-5-(4-bromophenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 45031308

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione (CID 98343889) is (4E,5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione is COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccc(O)cc1.
What is the InChIKey of (4E,5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
The InChIKey is OWQKSAJIKWNWHZ-CZNAVJSXSA-N. The full InChI is InChI=1S/C29H29NO6/c1-19-5-3-6-20(17-19)18-36-24-13-9-22(10-14-24)27(32)25-26(21-7-11-23(31)12-8-21)30(15-4-16-35-2)29(34)28(25)33/h3,5-14,17,26,31-32H,4,15-16,18H2,1-2H3/b27-25+/t26-/m0/s1.
What are the key properties of (4E,5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione?
(4E,5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione has a molecular weight of 487.55 g/mol, XLogP of 4.74, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5S)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98343889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).