(4E)-1-cyclopentyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione

C26H29NO6 — CID 108580309

IUPAC(4E)-1-cyclopentyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(C3CCCC3)C2c2ccc(OC)c(OC)c2)c(C)c1
InChIInChI=1S/C26H29NO6/c1-15-13-18(31-2)10-11-19(15)24(28)22-23(16-9-12-20(32-3)21(14-16)33-4)27(26(30)25(22)29)17-7-5-6-8-17/h9-14,17,23,28H,5-8H2,1-4H3/b24-22+
InChIKeyYDOWXNVHYSAGOQ-ZNTNEXAZSA-N
MW451.52 g/mol
LogP4.39
Rot. Bonds6

About (4E)-1-cyclopentyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione

(4E)-1-cyclopentyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108580309) has the molecular formula C26H29NO6 and a molecular weight of 451.52 g/mol. Its IUPAC name is (4E)-1-cyclopentyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-cyclopentyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID108580309
Molecular FormulaC26H29NO6
Molecular Weight451.52 g/mol
Exact Mass451.20
IUPAC Name(4E)-1-cyclopentyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(C3CCCC3)C2c2ccc(OC)c(OC)c2)c(C)c1
InChIInChI=1S/C26H29NO6/c1-15-13-18(31-2)10-11-19(15)24(28)22-23(16-9-12-20(32-3)21(14-16)33-4)27(26(30)25(22)29)17-7-5-6-8-17/h9-14,17,23,28H,5-8H2,1-4H3/b24-22+
InChIKeyYDOWXNVHYSAGOQ-ZNTNEXAZSA-N
XLogP4.39
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-1-cyclopentyl-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108612980
(4Z)-1-cyclohexyl-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108617347
(4E)-1-cyclopentyl-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108613053
(4E)-1-cyclohexyl-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614493
(4E)-1-cyclopentyl-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108612991
(4E)-1-cyclohexyl-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108662644
(4E,5S)-5-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 5447949
(4Z)-1-cyclopentyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 108580351
(4E)-1-cyclohexyl-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634562
(4Z)-1-cyclopentyl-5-(3,4-dimethoxyphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108580325
(4Z)-1-cyclohexyl-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 108649434
(4Z)-1-cyclopentyl-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 108595707

Frequently Asked Questions

What is the IUPAC name of (4E)-1-cyclopentyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-cyclopentyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione (CID 108580309) is (4E)-1-cyclopentyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-cyclopentyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-cyclopentyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(C3CCCC3)C2c2ccc(OC)c(OC)c2)c(C)c1.
What is the InChIKey of (4E)-1-cyclopentyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is YDOWXNVHYSAGOQ-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H29NO6/c1-15-13-18(31-2)10-11-19(15)24(28)22-23(16-9-12-20(32-3)21(14-16)33-4)27(26(30)25(22)29)17-7-5-6-8-17/h9-14,17,23,28H,5-8H2,1-4H3/b24-22+.
What are the key properties of (4E)-1-cyclopentyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione?
(4E)-1-cyclopentyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 451.52 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-cyclopentyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108580309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).