3-[[2-chloro-4-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid

C27H21ClFN3O7 — CID 126208582

About 3-[[2-chloro-4-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid

3-[[2-chloro-4-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid (PubChem CID 126208582) has the molecular formula C27H21ClFN3O7 and a molecular weight of 553.93 g/mol. Its IUPAC name is 3-[[2-chloro-4-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[2-chloro-4-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
• PubChem CID: 126208582
• Molecular Formula: C27H21ClFN3O7
• Molecular Weight: 553.93 g/mol
• Exact Mass: 553.11
• IUPAC Name: 3-[[2-chloro-4-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
• SMILES: COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc(Cl)c1OCc1cccc(C(=O)O)c1
• InChI: InChI=1S/C27H21ClFN3O7/c1-38-22-12-16(10-18(28)24(22)39-14-15-5-4-6-17(9-15)26(35)36)11-21-25(34)32(27(37)31-21)13-23(33)30-20-8-3-2-7-19(20)29/h2-12H,13-14H2,1H3,(H,30,33)(H,31,37)(H,35,36)/b21-11+
• InChIKey: RYUZVEOOXASCFM-SRZZPIQSSA-N
• XLogP: 4.30
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.93
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 3-[[2-chloro-4-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid?

The IUPAC name of 3-[[2-chloro-4-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid (CID 126208582) is 3-[[2-chloro-4-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid.

What is the SMILES notation for 3-[[2-chloro-4-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid?

The canonical SMILES for 3-[[2-chloro-4-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid is COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc(Cl)c1OCc1cccc(C(=O)O)c1.

What is the InChIKey of 3-[[2-chloro-4-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid?

The InChIKey is RYUZVEOOXASCFM-SRZZPIQSSA-N. The full InChI is InChI=1S/C27H21ClFN3O7/c1-38-22-12-16(10-18(28)24(22)39-14-15-5-4-6-17(9-15)26(35)36)11-21-25(34)32(27(37)31-21)13-23(33)30-20-8-3-2-7-19(20)29/h2-12H,13-14H2,1H3,(H,30,33)(H,31,37)(H,35,36)/b21-11+.

What are the key properties of 3-[[2-chloro-4-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid?

3-[[2-chloro-4-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 553.93 g/mol, XLogP of 4.30, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-chloro-4-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126208582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).