2-methylpropyl 2-[3-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutoxy]-6-oxoxanthen-9-yl]benzoate

C32H29NO9 — CID 123261486

About 2-methylpropyl 2-[3-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutoxy]-6-oxoxanthen-9-yl]benzoate

2-methylpropyl 2-[3-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutoxy]-6-oxoxanthen-9-yl]benzoate (PubChem CID 123261486) has the molecular formula C32H29NO9 and a molecular weight of 571.58 g/mol. Its IUPAC name is 2-methylpropyl 2-[3-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutoxy]-6-oxoxanthen-9-yl]benzoate.

Molecular Properties

• Compound Name: 2-methylpropyl 2-[3-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutoxy]-6-oxoxanthen-9-yl]benzoate
• PubChem CID: 123261486
• Molecular Formula: C32H29NO9
• Molecular Weight: 571.58 g/mol
• Exact Mass: 571.18
• IUPAC Name: 2-methylpropyl 2-[3-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutoxy]-6-oxoxanthen-9-yl]benzoate
• SMILES: CC(C)COC(=O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(OCCCC(=O)On3c(O)ccc3O)ccc12
• InChI: InChI=1S/C32H29NO9/c1-19(2)18-40-32(38)23-7-4-3-6-22(23)31-24-11-9-20(34)16-26(24)41-27-17-21(10-12-25(27)31)39-15-5-8-30(37)42-33-28(35)13-14-29(33)36/h3-4,6-7,9-14,16-17,19,35-36H,5,8,15,18H2,1-2H3
• InChIKey: CPUNAPQNAIYHNE-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 137.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.58
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[3-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutoxy]-6-oxoxanthen-9-yl]benzoate?

The IUPAC name of 2-methylpropyl 2-[3-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutoxy]-6-oxoxanthen-9-yl]benzoate (CID 123261486) is 2-methylpropyl 2-[3-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutoxy]-6-oxoxanthen-9-yl]benzoate.

What is the SMILES notation for 2-methylpropyl 2-[3-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutoxy]-6-oxoxanthen-9-yl]benzoate?

The canonical SMILES for 2-methylpropyl 2-[3-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutoxy]-6-oxoxanthen-9-yl]benzoate is CC(C)COC(=O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(OCCCC(=O)On3c(O)ccc3O)ccc12.

What is the InChIKey of 2-methylpropyl 2-[3-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutoxy]-6-oxoxanthen-9-yl]benzoate?

The InChIKey is CPUNAPQNAIYHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29NO9/c1-19(2)18-40-32(38)23-7-4-3-6-22(23)31-24-11-9-20(34)16-26(24)41-27-17-21(10-12-25(27)31)39-15-5-8-30(37)42-33-28(35)13-14-29(33)36/h3-4,6-7,9-14,16-17,19,35-36H,5,8,15,18H2,1-2H3.

What are the key properties of 2-methylpropyl 2-[3-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutoxy]-6-oxoxanthen-9-yl]benzoate?

2-methylpropyl 2-[3-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutoxy]-6-oxoxanthen-9-yl]benzoate has a molecular weight of 571.58 g/mol, XLogP of 5.40, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 2-[3-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutoxy]-6-oxoxanthen-9-yl]benzoate is sourced from PubChem (CID 123261486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).