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

C27H22ClN3O6 — CID 1407911

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

methyl 4-[[3-[[4-chloro-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]-4-methylbenzoyl]amino]benzoate (PubChem CID 1407911) has the molecular formula C27H22ClN3O6 and a molecular weight of 519.94 g/mol. Its IUPAC name is methyl 4-[[3-[[4-chloro-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]-4-methylbenzoyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[3-[[4-chloro-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]-4-methylbenzoyl]amino]benzoate
• PubChem CID: 1407911
• Molecular Formula: C27H22ClN3O6
• Molecular Weight: 519.94 g/mol
• Exact Mass: 519.12
• IUPAC Name: methyl 4-[[3-[[4-chloro-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]-4-methylbenzoyl]amino]benzoate
• SMILES: COC(=O)c1ccc(NC(=O)c2ccc(C)c(NC3=C(Cl)C(=O)N(c4ccc(OC)cc4)C3=O)c2)cc1
• InChI: InChI=1S/C27H22ClN3O6/c1-15-4-5-17(24(32)29-18-8-6-16(7-9-18)27(35)37-3)14-21(15)30-23-22(28)25(33)31(26(23)34)19-10-12-20(36-2)13-11-19/h4-14,30H,1-3H3,(H,29,32)
• InChIKey: BKCOZKHRVWVXEK-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.94
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 4-[[3-[[4-chloro-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]-4-methylbenzoyl]amino]benzoate (CID 1407911) is methyl 4-[[3-[[4-chloro-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]-4-methylbenzoyl]amino]benzoate.

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

The canonical SMILES for methyl 4-[[3-[[4-chloro-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]-4-methylbenzoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2ccc(C)c(NC3=C(Cl)C(=O)N(c4ccc(OC)cc4)C3=O)c2)cc1.

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

The InChIKey is BKCOZKHRVWVXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN3O6/c1-15-4-5-17(24(32)29-18-8-6-16(7-9-18)27(35)37-3)14-21(15)30-23-22(28)25(33)31(26(23)34)19-10-12-20(36-2)13-11-19/h4-14,30H,1-3H3,(H,29,32).

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

methyl 4-[[3-[[4-chloro-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]-4-methylbenzoyl]amino]benzoate has a molecular weight of 519.94 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[3-[[4-chloro-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]amino]-4-methylbenzoyl]amino]benzoate is sourced from PubChem (CID 1407911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).