(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione

C24H27NO6 — CID 108618021

IUPAC(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(/C(O)=C2/C(=O)C(=O)N(CCCOC(C)C)C2c2ccc(O)cc2)c1
InChIInChI=1S/C24H27NO6/c1-15(2)31-13-5-12-25-21(16-8-10-18(26)11-9-16)20(23(28)24(25)29)22(27)17-6-4-7-19(14-17)30-3/h4,6-11,14-15,21,26-27H,5,12-13H2,1-3H3/b22-20-
InChIKeyDQRLGNNLHWTXKV-XDOYNYLZSA-N
MW425.48 g/mol
LogP3.64
Rot. Bonds8

About (4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione

(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione (PubChem CID 108618021) has the molecular formula C24H27NO6 and a molecular weight of 425.48 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
PubChem CID108618021
Molecular FormulaC24H27NO6
Molecular Weight425.48 g/mol
Exact Mass425.18
IUPAC Name(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(/C(O)=C2/C(=O)C(=O)N(CCCOC(C)C)C2c2ccc(O)cc2)c1
InChIInChI=1S/C24H27NO6/c1-15(2)31-13-5-12-25-21(16-8-10-18(26)11-9-16)20(23(28)24(25)29)22(27)17-6-4-7-19(14-17)30-3/h4,6-11,14-15,21,26-27H,5,12-13H2,1-3H3/b22-20-
InChIKeyDQRLGNNLHWTXKV-XDOYNYLZSA-N
XLogP3.64
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 53.64
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

4-[hydroxy-(3-methoxyphenyl)methylidene]-5-phenyl-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 132706775
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-phenyl-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 91972418
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-propan-2-yloxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 102565321
4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-propan-2-yloxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 132717412
(4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108617990
4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-propan-2-yloxypropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 74938517
(4Z)-5-(4-chlorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
CID 108599925
(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108578469
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632191
(5S)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 124605475
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108618027
(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(3-propan-2-yloxypropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108635156

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione (CID 108618021) is (4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione is COc1cccc(/C(O)=C2/C(=O)C(=O)N(CCCOC(C)C)C2c2ccc(O)cc2)c1.
What is the InChIKey of (4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione?
The InChIKey is DQRLGNNLHWTXKV-XDOYNYLZSA-N. The full InChI is InChI=1S/C24H27NO6/c1-15(2)31-13-5-12-25-21(16-8-10-18(26)11-9-16)20(23(28)24(25)29)22(27)17-6-4-7-19(14-17)30-3/h4,6-11,14-15,21,26-27H,5,12-13H2,1-3H3/b22-20-.
What are the key properties of (4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione?
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione has a molecular weight of 425.48 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108618021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).