4'-[(4-acetylphenyl)carbamoyl]-5'-(4-chlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid

C28H20ClNO7 — CID 10118725

About 4'-[(4-acetylphenyl)carbamoyl]-5'-(4-chlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid

4'-[(4-acetylphenyl)carbamoyl]-5'-(4-chlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid (PubChem CID 10118725) has the molecular formula C28H20ClNO7 and a molecular weight of 517.92 g/mol. Its IUPAC name is 4'-[(4-acetylphenyl)carbamoyl]-5'-(4-chlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid.

Molecular Properties

• Compound Name: 4'-[(4-acetylphenyl)carbamoyl]-5'-(4-chlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid
• PubChem CID: 10118725
• Molecular Formula: C28H20ClNO7
• Molecular Weight: 517.92 g/mol
• Exact Mass: 517.09
• IUPAC Name: 4'-[(4-acetylphenyl)carbamoyl]-5'-(4-chlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid
• SMILES: CC(=O)c1ccc(NC(=O)C2C(c3ccc(Cl)cc3)OC3(C(=O)c4ccccc4C3=O)C2C(=O)O)cc1
• InChI: InChI=1S/C28H20ClNO7/c1-14(31)15-8-12-18(13-9-15)30-26(34)21-22(27(35)36)28(37-23(21)16-6-10-17(29)11-7-16)24(32)19-4-2-3-5-20(19)25(28)33/h2-13,21-23H,1H3,(H,30,34)(H,35,36)
• InChIKey: ORCBWOFMMQVLFV-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 126.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.92
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4'-[(4-acetylphenyl)carbamoyl]-5'-(4-chlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid?

The IUPAC name of 4'-[(4-acetylphenyl)carbamoyl]-5'-(4-chlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid (CID 10118725) is 4'-[(4-acetylphenyl)carbamoyl]-5'-(4-chlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid.

What is the SMILES notation for 4'-[(4-acetylphenyl)carbamoyl]-5'-(4-chlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid?

The canonical SMILES for 4'-[(4-acetylphenyl)carbamoyl]-5'-(4-chlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid is CC(=O)c1ccc(NC(=O)C2C(c3ccc(Cl)cc3)OC3(C(=O)c4ccccc4C3=O)C2C(=O)O)cc1.

What is the InChIKey of 4'-[(4-acetylphenyl)carbamoyl]-5'-(4-chlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid?

The InChIKey is ORCBWOFMMQVLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClNO7/c1-14(31)15-8-12-18(13-9-15)30-26(34)21-22(27(35)36)28(37-23(21)16-6-10-17(29)11-7-16)24(32)19-4-2-3-5-20(19)25(28)33/h2-13,21-23H,1H3,(H,30,34)(H,35,36).

What are the key properties of 4'-[(4-acetylphenyl)carbamoyl]-5'-(4-chlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid?

4'-[(4-acetylphenyl)carbamoyl]-5'-(4-chlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid has a molecular weight of 517.92 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4'-[(4-acetylphenyl)carbamoyl]-5'-(4-chlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylic acid is sourced from PubChem (CID 10118725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).