(4E)-1-(5-chloro-2-methylphenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione

C30H30ClNO7 — CID 108701117

IUPAC(4E)-1-(5-chloro-2-methylphenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(Cl)ccc3C)C2c2ccc(OC)c(OC)c2)c(OCC)c1
InChIInChI=1S/C30H30ClNO7/c1-6-38-20-11-12-21(24(16-20)39-7-2)28(33)26-27(18-9-13-23(36-4)25(14-18)37-5)32(30(35)29(26)34)22-15-19(31)10-8-17(22)3/h8-16,27,33H,6-7H2,1-5H3/b28-26+
InChIKeyZFPQBOLVRRIYSL-BYCLXTJYSA-N
MW552.02 g/mol
LogP6.09
Rot. Bonds9

About (4E)-1-(5-chloro-2-methylphenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione

(4E)-1-(5-chloro-2-methylphenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108701117) has the molecular formula C30H30ClNO7 and a molecular weight of 552.02 g/mol. Its IUPAC name is (4E)-1-(5-chloro-2-methylphenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(5-chloro-2-methylphenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108701117
Molecular FormulaC30H30ClNO7
Molecular Weight552.02 g/mol
Exact Mass551.17
IUPAC Name(4E)-1-(5-chloro-2-methylphenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(Cl)ccc3C)C2c2ccc(OC)c(OC)c2)c(OCC)c1
InChIInChI=1S/C30H30ClNO7/c1-6-38-20-11-12-21(24(16-20)39-7-2)28(33)26-27(18-9-13-23(36-4)25(14-18)37-5)32(30(35)29(26)34)22-15-19(31)10-8-17(22)3/h8-16,27,33H,6-7H2,1-5H3/b28-26+
InChIKeyZFPQBOLVRRIYSL-BYCLXTJYSA-N
XLogP6.09
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.02
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(4E)-1-(5-chloro-2-methylphenyl)-5-(3,4-dimethoxyphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108701155
(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108704557
(4E)-1-(5-chloro-2-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108716035
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(5-chloro-2-methylphenyl)-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108716004
(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108700769
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(5-chloro-2-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593419
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108582398
(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108704121
(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-methoxyphenyl)-1-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 108703774
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108704033
(4E)-1-(5-chloro-2-methylphenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108716013
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(2,4-difluorophenyl)-5-(3-ethoxy-4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108704703

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(5-chloro-2-methylphenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(5-chloro-2-methylphenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione (CID 108701117) is (4E)-1-(5-chloro-2-methylphenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(5-chloro-2-methylphenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(5-chloro-2-methylphenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(Cl)ccc3C)C2c2ccc(OC)c(OC)c2)c(OCC)c1.
What is the InChIKey of (4E)-1-(5-chloro-2-methylphenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is ZFPQBOLVRRIYSL-BYCLXTJYSA-N. The full InChI is InChI=1S/C30H30ClNO7/c1-6-38-20-11-12-21(24(16-20)39-7-2)28(33)26-27(18-9-13-23(36-4)25(14-18)37-5)32(30(35)29(26)34)22-15-19(31)10-8-17(22)3/h8-16,27,33H,6-7H2,1-5H3/b28-26+.
What are the key properties of (4E)-1-(5-chloro-2-methylphenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione?
(4E)-1-(5-chloro-2-methylphenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 552.02 g/mol, XLogP of 6.09, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(5-chloro-2-methylphenyl)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108701117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).