(4E)-5-(4-tert-butylphenyl)-1-(5-chloro-2-methylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione

C30H30ClNO4 — CID 108718210

IUPAC(4E)-5-(4-tert-butylphenyl)-1-(5-chloro-2-methylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCOc1ccc(C)cc1/C(O)=C1\C(=O)C(=O)N(c2cc(Cl)ccc2C)C1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C30H30ClNO4/c1-17-7-14-24(36-6)22(15-17)27(33)25-26(19-9-11-20(12-10-19)30(3,4)5)32(29(35)28(25)34)23-16-21(31)13-8-18(23)2/h7-16,26,33H,1-6H3/b27-25+
InChIKeyBJTQZMBILXLXSZ-IMVLJIQESA-N
MW504.03 g/mol
LogP6.89
Rot. Bonds4

About (4E)-5-(4-tert-butylphenyl)-1-(5-chloro-2-methylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione

(4E)-5-(4-tert-butylphenyl)-1-(5-chloro-2-methylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108718210) has the molecular formula C30H30ClNO4 and a molecular weight of 504.03 g/mol. Its IUPAC name is (4E)-5-(4-tert-butylphenyl)-1-(5-chloro-2-methylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(4-tert-butylphenyl)-1-(5-chloro-2-methylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID108718210
Molecular FormulaC30H30ClNO4
Molecular Weight504.03 g/mol
Exact Mass503.19
IUPAC Name(4E)-5-(4-tert-butylphenyl)-1-(5-chloro-2-methylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCOc1ccc(C)cc1/C(O)=C1\C(=O)C(=O)N(c2cc(Cl)ccc2C)C1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C30H30ClNO4/c1-17-7-14-24(36-6)22(15-17)27(33)25-26(19-9-11-20(12-10-19)30(3,4)5)32(29(35)28(25)34)23-16-21(31)13-8-18(23)2/h7-16,26,33H,1-6H3/b27-25+
InChIKeyBJTQZMBILXLXSZ-IMVLJIQESA-N
XLogP6.89
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.03
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-5-(4-tert-butylphenyl)-1-(3-chloro-2-methylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108718123
(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)-1-(5-chloro-2-methylphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593491
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108616854
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108576001
(4E)-1-(5-chloro-2-methylphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593406
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(5-chloro-2-methylphenyl)pyrrolidine-2,3-dione
CID 108718193
4-[(3E)-2-(4-tert-butylphenyl)-3-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
CID 108670840
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633884
(4E)-5-(4-fluorophenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108642595
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-chloro-2-methylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593842
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638685

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(4-tert-butylphenyl)-1-(5-chloro-2-methylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(4-tert-butylphenyl)-1-(5-chloro-2-methylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione (CID 108718210) is (4E)-5-(4-tert-butylphenyl)-1-(5-chloro-2-methylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(4-tert-butylphenyl)-1-(5-chloro-2-methylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(4-tert-butylphenyl)-1-(5-chloro-2-methylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione is COc1ccc(C)cc1/C(O)=C1\C(=O)C(=O)N(c2cc(Cl)ccc2C)C1c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (4E)-5-(4-tert-butylphenyl)-1-(5-chloro-2-methylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is BJTQZMBILXLXSZ-IMVLJIQESA-N. The full InChI is InChI=1S/C30H30ClNO4/c1-17-7-14-24(36-6)22(15-17)27(33)25-26(19-9-11-20(12-10-19)30(3,4)5)32(29(35)28(25)34)23-16-21(31)13-8-18(23)2/h7-16,26,33H,1-6H3/b27-25+.
What are the key properties of (4E)-5-(4-tert-butylphenyl)-1-(5-chloro-2-methylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione?
(4E)-5-(4-tert-butylphenyl)-1-(5-chloro-2-methylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 504.03 g/mol, XLogP of 6.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(4-tert-butylphenyl)-1-(5-chloro-2-methylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108718210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).