2-chloro-5-[5-[(3-chlorophenyl)-(2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid

C21H12Cl2N2O5 — CID 69330416

About 2-chloro-5-[5-[(3-chlorophenyl)-(2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid

2-chloro-5-[5-[(3-chlorophenyl)-(2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid (PubChem CID 69330416) has the molecular formula C21H12Cl2N2O5 and a molecular weight of 443.24 g/mol. Its IUPAC name is 2-chloro-5-[5-[(3-chlorophenyl)-(2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-chloro-5-[5-[(3-chlorophenyl)-(2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid
• PubChem CID: 69330416
• Molecular Formula: C21H12Cl2N2O5
• Molecular Weight: 443.24 g/mol
• Exact Mass: 442.01
• IUPAC Name: 2-chloro-5-[5-[(3-chlorophenyl)-(2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid
• SMILES: O=C1NC(=O)C(=C(c2cccc(Cl)c2)c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)N1
• InChI: InChI=1S/C21H12Cl2N2O5/c22-12-3-1-2-11(8-12)17(18-19(26)25-21(29)24-18)16-7-6-15(30-16)10-4-5-14(23)13(9-10)20(27)28/h1-9H,(H,27,28)(H2,24,25,26,29)
• InChIKey: HEGISLUYPMTFCK-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 108.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.24
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[5-[(3-chlorophenyl)-(2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid?

The IUPAC name of 2-chloro-5-[5-[(3-chlorophenyl)-(2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid (CID 69330416) is 2-chloro-5-[5-[(3-chlorophenyl)-(2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid.

What is the SMILES notation for 2-chloro-5-[5-[(3-chlorophenyl)-(2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid?

The canonical SMILES for 2-chloro-5-[5-[(3-chlorophenyl)-(2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid is O=C1NC(=O)C(=C(c2cccc(Cl)c2)c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)N1.

What is the InChIKey of 2-chloro-5-[5-[(3-chlorophenyl)-(2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid?

The InChIKey is HEGISLUYPMTFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl2N2O5/c22-12-3-1-2-11(8-12)17(18-19(26)25-21(29)24-18)16-7-6-15(30-16)10-4-5-14(23)13(9-10)20(27)28/h1-9H,(H,27,28)(H2,24,25,26,29).

What are the key properties of 2-chloro-5-[5-[(3-chlorophenyl)-(2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid?

2-chloro-5-[5-[(3-chlorophenyl)-(2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid has a molecular weight of 443.24 g/mol, XLogP of 4.55, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[5-[(3-chlorophenyl)-(2,5-dioxoimidazolidin-4-ylidene)methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 69330416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).