ethyl 3-[[3-[[4-chloro-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]-4-methylbenzoyl]amino]benzoate

C28H24ClN3O5 — CID 1407533

About ethyl 3-[[3-[[4-chloro-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]-4-methylbenzoyl]amino]benzoate

ethyl 3-[[3-[[4-chloro-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]-4-methylbenzoyl]amino]benzoate (PubChem CID 1407533) has the molecular formula C28H24ClN3O5 and a molecular weight of 517.97 g/mol. Its IUPAC name is ethyl 3-[[3-[[4-chloro-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]-4-methylbenzoyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 3-[[3-[[4-chloro-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]-4-methylbenzoyl]amino]benzoate
• PubChem CID: 1407533
• Molecular Formula: C28H24ClN3O5
• Molecular Weight: 517.97 g/mol
• Exact Mass: 517.14
• IUPAC Name: ethyl 3-[[3-[[4-chloro-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]-4-methylbenzoyl]amino]benzoate
• SMILES: CCOC(=O)c1cccc(NC(=O)c2ccc(C)c(NC3=C(Cl)C(=O)N(c4ccc(C)cc4)C3=O)c2)c1
• InChI: InChI=1S/C28H24ClN3O5/c1-4-37-28(36)19-6-5-7-20(14-19)30-25(33)18-11-10-17(3)22(15-18)31-24-23(29)26(34)32(27(24)35)21-12-8-16(2)9-13-21/h5-15,31H,4H2,1-3H3,(H,30,33)
• InChIKey: ZDKQPXOFIAQEFN-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.97
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-[[4-chloro-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]-4-methylbenzoyl]amino]benzoate?

The IUPAC name of ethyl 3-[[3-[[4-chloro-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]-4-methylbenzoyl]amino]benzoate (CID 1407533) is ethyl 3-[[3-[[4-chloro-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]-4-methylbenzoyl]amino]benzoate.

What is the SMILES notation for ethyl 3-[[3-[[4-chloro-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]-4-methylbenzoyl]amino]benzoate?

The canonical SMILES for ethyl 3-[[3-[[4-chloro-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]-4-methylbenzoyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)c2ccc(C)c(NC3=C(Cl)C(=O)N(c4ccc(C)cc4)C3=O)c2)c1.

What is the InChIKey of ethyl 3-[[3-[[4-chloro-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]-4-methylbenzoyl]amino]benzoate?

The InChIKey is ZDKQPXOFIAQEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN3O5/c1-4-37-28(36)19-6-5-7-20(14-19)30-25(33)18-11-10-17(3)22(15-18)31-24-23(29)26(34)32(27(24)35)21-12-8-16(2)9-13-21/h5-15,31H,4H2,1-3H3,(H,30,33).

What are the key properties of ethyl 3-[[3-[[4-chloro-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]-4-methylbenzoyl]amino]benzoate?

ethyl 3-[[3-[[4-chloro-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]-4-methylbenzoyl]amino]benzoate has a molecular weight of 517.97 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[3-[[4-chloro-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]amino]-4-methylbenzoyl]amino]benzoate is sourced from PubChem (CID 1407533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).