[4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-[2-fluoro-3-methoxy-6-(methoxymethoxy)benzoyl]benzoate

C28H27FN2O8 — CID 24860573

About [4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-[2-fluoro-3-methoxy-6-(methoxymethoxy)benzoyl]benzoate

[4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-[2-fluoro-3-methoxy-6-(methoxymethoxy)benzoyl]benzoate (PubChem CID 24860573) has the molecular formula C28H27FN2O8 and a molecular weight of 538.53 g/mol. Its IUPAC name is [4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-[2-fluoro-3-methoxy-6-(methoxymethoxy)benzoyl]benzoate.

Molecular Properties

• Compound Name: [4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-[2-fluoro-3-methoxy-6-(methoxymethoxy)benzoyl]benzoate
• PubChem CID: 24860573
• Molecular Formula: C28H27FN2O8
• Molecular Weight: 538.53 g/mol
• Exact Mass: 538.18
• IUPAC Name: [4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-[2-fluoro-3-methoxy-6-(methoxymethoxy)benzoyl]benzoate
• SMILES: COCOc1ccc(OC)c(F)c1C(=O)c1ccc(C(=O)OC2CNCC2NC(=O)c2ccc(O)cc2)cc1
• InChI: InChI=1S/C28H27FN2O8/c1-36-15-38-21-11-12-22(37-2)25(29)24(21)26(33)16-3-5-18(6-4-16)28(35)39-23-14-30-13-20(23)31-27(34)17-7-9-19(32)10-8-17/h3-12,20,23,30,32H,13-15H2,1-2H3,(H,31,34)
• InChIKey: JDMFFUHAMXDEFP-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 132.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.53
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-[2-fluoro-3-methoxy-6-(methoxymethoxy)benzoyl]benzoate?

The IUPAC name of [4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-[2-fluoro-3-methoxy-6-(methoxymethoxy)benzoyl]benzoate (CID 24860573) is [4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-[2-fluoro-3-methoxy-6-(methoxymethoxy)benzoyl]benzoate.

What is the SMILES notation for [4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-[2-fluoro-3-methoxy-6-(methoxymethoxy)benzoyl]benzoate?

The canonical SMILES for [4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-[2-fluoro-3-methoxy-6-(methoxymethoxy)benzoyl]benzoate is COCOc1ccc(OC)c(F)c1C(=O)c1ccc(C(=O)OC2CNCC2NC(=O)c2ccc(O)cc2)cc1.

What is the InChIKey of [4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-[2-fluoro-3-methoxy-6-(methoxymethoxy)benzoyl]benzoate?

The InChIKey is JDMFFUHAMXDEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN2O8/c1-36-15-38-21-11-12-22(37-2)25(29)24(21)26(33)16-3-5-18(6-4-16)28(35)39-23-14-30-13-20(23)31-27(34)17-7-9-19(32)10-8-17/h3-12,20,23,30,32H,13-15H2,1-2H3,(H,31,34).

What are the key properties of [4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-[2-fluoro-3-methoxy-6-(methoxymethoxy)benzoyl]benzoate?

[4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-[2-fluoro-3-methoxy-6-(methoxymethoxy)benzoyl]benzoate has a molecular weight of 538.53 g/mol, XLogP of 2.68, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-[2-fluoro-3-methoxy-6-(methoxymethoxy)benzoyl]benzoate is sourced from PubChem (CID 24860573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).