methyl 2-acetamido-5-[2-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate

C28H23ClF2N2O4 — CID 58854321

About methyl 2-acetamido-5-[2-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate

methyl 2-acetamido-5-[2-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate (PubChem CID 58854321) has the molecular formula C28H23ClF2N2O4 and a molecular weight of 524.95 g/mol. Its IUPAC name is methyl 2-acetamido-5-[2-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate.

Molecular Properties

• Compound Name: methyl 2-acetamido-5-[2-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate
• PubChem CID: 58854321
• Molecular Formula: C28H23ClF2N2O4
• Molecular Weight: 524.95 g/mol
• Exact Mass: 524.13
• IUPAC Name: methyl 2-acetamido-5-[2-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate
• SMILES: COC(=O)c1cc(-n2c(C)ccc2-c2cc(Cl)ccc2OCc2cccc(F)c2F)ccc1NC(C)=O
• InChI: InChI=1S/C28H23ClF2N2O4/c1-16-7-11-25(33(16)20-9-10-24(32-17(2)34)21(14-20)28(35)36-3)22-13-19(29)8-12-26(22)37-15-18-5-4-6-23(30)27(18)31/h4-14H,15H2,1-3H3,(H,32,34)
• InChIKey: IYEMCZPYDDKLDC-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 69.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.95
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-5-[2-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate?

The IUPAC name of methyl 2-acetamido-5-[2-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate (CID 58854321) is methyl 2-acetamido-5-[2-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate.

What is the SMILES notation for methyl 2-acetamido-5-[2-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate?

The canonical SMILES for methyl 2-acetamido-5-[2-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate is COC(=O)c1cc(-n2c(C)ccc2-c2cc(Cl)ccc2OCc2cccc(F)c2F)ccc1NC(C)=O.

What is the InChIKey of methyl 2-acetamido-5-[2-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate?

The InChIKey is IYEMCZPYDDKLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClF2N2O4/c1-16-7-11-25(33(16)20-9-10-24(32-17(2)34)21(14-20)28(35)36-3)22-13-19(29)8-12-26(22)37-15-18-5-4-6-23(30)27(18)31/h4-14H,15H2,1-3H3,(H,32,34).

What are the key properties of methyl 2-acetamido-5-[2-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate?

methyl 2-acetamido-5-[2-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate has a molecular weight of 524.95 g/mol, XLogP of 6.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-acetamido-5-[2-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate is sourced from PubChem (CID 58854321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).