2-chloro-5-[2,5-dimethyl-3-[(E)-[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid

C26H23ClN4O5 — CID 126029915

About 2-chloro-5-[2,5-dimethyl-3-[(E)-[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid

2-chloro-5-[2,5-dimethyl-3-[(E)-[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid (PubChem CID 126029915) has the molecular formula C26H23ClN4O5 and a molecular weight of 506.95 g/mol. Its IUPAC name is 2-chloro-5-[2,5-dimethyl-3-[(E)-[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-chloro-5-[2,5-dimethyl-3-[(E)-[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid
• PubChem CID: 126029915
• Molecular Formula: C26H23ClN4O5
• Molecular Weight: 506.95 g/mol
• Exact Mass: 506.14
• IUPAC Name: 2-chloro-5-[2,5-dimethyl-3-[(E)-[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid
• SMILES: Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3cc(C)n(-c4ccc(Cl)c(C(=O)O)c4)c3C)C2=O)cc1
• InChI: InChI=1S/C26H23ClN4O5/c1-14-4-6-18(7-5-14)28-23(32)13-30-24(33)22(29-26(30)36)11-17-10-15(2)31(16(17)3)19-8-9-21(27)20(12-19)25(34)35/h4-12H,13H2,1-3H3,(H,28,32)(H,29,36)(H,34,35)/b22-11+
• InChIKey: KLVNMCNAGBKLSS-SSDVNMTOSA-N
• XLogP: 4.29
• TPSA: 120.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.95
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_F(8)', 'substructure': 'N/A'}, {'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-[2,5-dimethyl-3-[(E)-[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid?

The IUPAC name of 2-chloro-5-[2,5-dimethyl-3-[(E)-[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid (CID 126029915) is 2-chloro-5-[2,5-dimethyl-3-[(E)-[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid.

What is the SMILES notation for 2-chloro-5-[2,5-dimethyl-3-[(E)-[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid?

The canonical SMILES for 2-chloro-5-[2,5-dimethyl-3-[(E)-[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid is Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3cc(C)n(-c4ccc(Cl)c(C(=O)O)c4)c3C)C2=O)cc1.

What is the InChIKey of 2-chloro-5-[2,5-dimethyl-3-[(E)-[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid?

The InChIKey is KLVNMCNAGBKLSS-SSDVNMTOSA-N. The full InChI is InChI=1S/C26H23ClN4O5/c1-14-4-6-18(7-5-14)28-23(32)13-30-24(33)22(29-26(30)36)11-17-10-15(2)31(16(17)3)19-8-9-21(27)20(12-19)25(34)35/h4-12H,13H2,1-3H3,(H,28,32)(H,29,36)(H,34,35)/b22-11+.

What are the key properties of 2-chloro-5-[2,5-dimethyl-3-[(E)-[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid?

2-chloro-5-[2,5-dimethyl-3-[(E)-[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid has a molecular weight of 506.95 g/mol, XLogP of 4.29, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[2,5-dimethyl-3-[(E)-[1-[2-(4-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 126029915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).