2-[4-[(4Z)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetic acid

C29H27NO6 — CID 108598992

About 2-[4-[(4Z)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetic acid

2-[4-[(4Z)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetic acid (PubChem CID 108598992) has the molecular formula C29H27NO6 and a molecular weight of 485.54 g/mol. Its IUPAC name is 2-[4-[(4Z)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(4Z)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetic acid
• PubChem CID: 108598992
• Molecular Formula: C29H27NO6
• Molecular Weight: 485.54 g/mol
• Exact Mass: 485.18
• IUPAC Name: 2-[4-[(4Z)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetic acid
• SMILES: Cc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccc(CC(=O)O)cc3)C2c2ccccc2)ccc1OC(C)C
• InChI: InChI=1S/C29H27NO6/c1-17(2)36-23-14-11-21(15-18(23)3)27(33)25-26(20-7-5-4-6-8-20)30(29(35)28(25)34)22-12-9-19(10-13-22)16-24(31)32/h4-15,17,26,33H,16H2,1-3H3,(H,31,32)/b27-25-
• InChIKey: UJVBSDIFCCWRJU-RFBIWTDZSA-N
• XLogP: 5.04
• TPSA: 104.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.54
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[(4Z)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetic acid?

The IUPAC name of 2-[4-[(4Z)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetic acid (CID 108598992) is 2-[4-[(4Z)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetic acid.

What is the SMILES notation for 2-[4-[(4Z)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetic acid?

The canonical SMILES for 2-[4-[(4Z)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetic acid is Cc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccc(CC(=O)O)cc3)C2c2ccccc2)ccc1OC(C)C.

What is the InChIKey of 2-[4-[(4Z)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetic acid?

The InChIKey is UJVBSDIFCCWRJU-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H27NO6/c1-17(2)36-23-14-11-21(15-18(23)3)27(33)25-26(20-7-5-4-6-8-20)30(29(35)28(25)34)22-12-9-19(10-13-22)16-24(31)32/h4-15,17,26,33H,16H2,1-3H3,(H,31,32)/b27-25-.

What are the key properties of 2-[4-[(4Z)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetic acid?

2-[4-[(4Z)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetic acid has a molecular weight of 485.54 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(4Z)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]phenyl]acetic acid is sourced from PubChem (CID 108598992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).