sodium (3'S,4'R,5'S)-4'-[(4-benzoylphenyl)carbamoyl]-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylate

C33H20Cl2NNaO7 — CID 101346256

About sodium (3'S,4'R,5'S)-4'-[(4-benzoylphenyl)carbamoyl]-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylate

sodium (3'S,4'R,5'S)-4'-[(4-benzoylphenyl)carbamoyl]-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylate (PubChem CID 101346256) has the molecular formula C33H20Cl2NNaO7 and a molecular weight of 636.42 g/mol. Its IUPAC name is sodium (3'S,4'R,5'S)-4'-[(4-benzoylphenyl)carbamoyl]-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylate.

Molecular Properties

• Compound Name: sodium (3'S,4'R,5'S)-4'-[(4-benzoylphenyl)carbamoyl]-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylate
• PubChem CID: 101346256
• Molecular Formula: C33H20Cl2NNaO7
• Molecular Weight: 636.42 g/mol
• Exact Mass: 635.05
• IUPAC Name: sodium (3'S,4'R,5'S)-4'-[(4-benzoylphenyl)carbamoyl]-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylate
• SMILES: O=C(c1ccccc1)c1ccc(NC(=O)[C@H]2[C@@H](c3ccc(Cl)c(Cl)c3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)[O-])cc1.[Na+]
• InChI: InChI=1S/C33H21Cl2NO7.Na/c34-23-15-12-19(16-24(23)35)28-25(26(32(41)42)33(43-28)29(38)21-8-4-5-9-22(21)30(33)39)31(40)36-20-13-10-18(11-14-20)27(37)17-6-2-1-3-7-17;/h1-16,25-26,28H,(H,36,40)(H,41,42);/q;+1/p-1/t25-,26-,28-;/m1./s1
• InChIKey: PXTJQRLJCSYFHT-LIPUJHLTSA-M
• XLogP: 1.74
• TPSA: 129.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.42
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 sodium (3'S,4'R,5'S)-4'-[(4-benzoylphenyl)carbamoyl]-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylate?

The IUPAC name of sodium (3'S,4'R,5'S)-4'-[(4-benzoylphenyl)carbamoyl]-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylate (CID 101346256) is sodium (3'S,4'R,5'S)-4'-[(4-benzoylphenyl)carbamoyl]-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylate.

What is the SMILES notation for sodium (3'S,4'R,5'S)-4'-[(4-benzoylphenyl)carbamoyl]-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylate?

The canonical SMILES for sodium (3'S,4'R,5'S)-4'-[(4-benzoylphenyl)carbamoyl]-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylate is O=C(c1ccccc1)c1ccc(NC(=O)[C@H]2[C@@H](c3ccc(Cl)c(Cl)c3)OC3(C(=O)c4ccccc4C3=O)[C@H]2C(=O)[O-])cc1.[Na+].

What is the InChIKey of sodium (3'S,4'R,5'S)-4'-[(4-benzoylphenyl)carbamoyl]-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylate?

The InChIKey is PXTJQRLJCSYFHT-LIPUJHLTSA-M. The full InChI is InChI=1S/C33H21Cl2NO7.Na/c34-23-15-12-19(16-24(23)35)28-25(26(32(41)42)33(43-28)29(38)21-8-4-5-9-22(21)30(33)39)31(40)36-20-13-10-18(11-14-20)27(37)17-6-2-1-3-7-17;/h1-16,25-26,28H,(H,36,40)(H,41,42);/q;+1/p-1/t25-,26-,28-;/m1./s1.

What are the key properties of sodium (3'S,4'R,5'S)-4'-[(4-benzoylphenyl)carbamoyl]-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylate?

sodium (3'S,4'R,5'S)-4'-[(4-benzoylphenyl)carbamoyl]-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylate has a molecular weight of 636.42 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (3'S,4'R,5'S)-4'-[(4-benzoylphenyl)carbamoyl]-5'-(3,4-dichlorophenyl)-1,3-dioxospiro[indene-2,2'-oxolane]-3'-carboxylate is sourced from PubChem (CID 101346256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).