2-[4-[(3E)-2-(4-tert-butylphenyl)-3-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid

C31H30ClNO7 — CID 108718352

About 2-[4-[(3E)-2-(4-tert-butylphenyl)-3-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid

2-[4-[(3E)-2-(4-tert-butylphenyl)-3-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid (PubChem CID 108718352) has the molecular formula C31H30ClNO7 and a molecular weight of 564.03 g/mol. Its IUPAC name is 2-[4-[(3E)-2-(4-tert-butylphenyl)-3-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(3E)-2-(4-tert-butylphenyl)-3-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
• PubChem CID: 108718352
• Molecular Formula: C31H30ClNO7
• Molecular Weight: 564.03 g/mol
• Exact Mass: 563.17
• IUPAC Name: 2-[4-[(3E)-2-(4-tert-butylphenyl)-3-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
• SMILES: COc1cc(/C(O)=C2\C(=O)C(=O)N(c3ccc(CC(=O)O)cc3)C2c2ccc(C(C)(C)C)cc2)c(OC)cc1Cl
• InChI: InChI=1S/C31H30ClNO7/c1-31(2,3)19-10-8-18(9-11-19)27-26(28(36)21-15-24(40-5)22(32)16-23(21)39-4)29(37)30(38)33(27)20-12-6-17(7-13-20)14-25(34)35/h6-13,15-16,27,36H,14H2,1-5H3,(H,34,35)/b28-26+
• InChIKey: CSYRKBZTPYJUMN-BYCLXTJYSA-N
• XLogP: 5.91
• TPSA: 113.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.03
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3E)-2-(4-tert-butylphenyl)-3-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid?

The IUPAC name of 2-[4-[(3E)-2-(4-tert-butylphenyl)-3-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid (CID 108718352) is 2-[4-[(3E)-2-(4-tert-butylphenyl)-3-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid.

What is the SMILES notation for 2-[4-[(3E)-2-(4-tert-butylphenyl)-3-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid?

The canonical SMILES for 2-[4-[(3E)-2-(4-tert-butylphenyl)-3-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid is COc1cc(/C(O)=C2\C(=O)C(=O)N(c3ccc(CC(=O)O)cc3)C2c2ccc(C(C)(C)C)cc2)c(OC)cc1Cl.

What is the InChIKey of 2-[4-[(3E)-2-(4-tert-butylphenyl)-3-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid?

The InChIKey is CSYRKBZTPYJUMN-BYCLXTJYSA-N. The full InChI is InChI=1S/C31H30ClNO7/c1-31(2,3)19-10-8-18(9-11-19)27-26(28(36)21-15-24(40-5)22(32)16-23(21)39-4)29(37)30(38)33(27)20-12-6-17(7-13-20)14-25(34)35/h6-13,15-16,27,36H,14H2,1-5H3,(H,34,35)/b28-26+.

What are the key properties of 2-[4-[(3E)-2-(4-tert-butylphenyl)-3-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid?

2-[4-[(3E)-2-(4-tert-butylphenyl)-3-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid has a molecular weight of 564.03 g/mol, XLogP of 5.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3E)-2-(4-tert-butylphenyl)-3-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid is sourced from PubChem (CID 108718352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).