(6R)-6-(5-cyclopenta-1,2,4-trien-1-yl-6-phenylfuro[2,3-d]pyrimidin-4-yl)oxyheptanoic acid

C24H22N2O4 — CID 87349866

About (6R)-6-(5-cyclopenta-1,2,4-trien-1-yl-6-phenylfuro[2,3-d]pyrimidin-4-yl)oxyheptanoic acid

(6R)-6-(5-cyclopenta-1,2,4-trien-1-yl-6-phenylfuro[2,3-d]pyrimidin-4-yl)oxyheptanoic acid (PubChem CID 87349866) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is (6R)-6-(5-cyclopenta-1,2,4-trien-1-yl-6-phenylfuro[2,3-d]pyrimidin-4-yl)oxyheptanoic acid.

Molecular Properties

• Compound Name: (6R)-6-(5-cyclopenta-1,2,4-trien-1-yl-6-phenylfuro[2,3-d]pyrimidin-4-yl)oxyheptanoic acid
• PubChem CID: 87349866
• Molecular Formula: C24H22N2O4
• Molecular Weight: 402.45 g/mol
• Exact Mass: 402.16
• IUPAC Name: (6R)-6-(5-cyclopenta-1,2,4-trien-1-yl-6-phenylfuro[2,3-d]pyrimidin-4-yl)oxyheptanoic acid
• SMILES: C[C@H](CCCCC(=O)O)Oc1ncnc2oc(-c3ccccc3)c(C3=C=CC=C3)c12
• InChI: InChI=1S/C24H22N2O4/c1-16(9-5-8-14-19(27)28)29-23-21-20(17-10-6-7-11-17)22(18-12-3-2-4-13-18)30-24(21)26-15-25-23/h2-4,6-7,10,12-13,15-16H,5,8-9,14H2,1H3,(H,27,28)/t16-/m1/s1
• InChIKey: HRVJLTKZUYEUAZ-MRXNPFEDSA-N
• XLogP: 5.41
• TPSA: 85.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.45
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-6-(5-cyclopenta-1,2,4-trien-1-yl-6-phenylfuro[2,3-d]pyrimidin-4-yl)oxyheptanoic acid?

The IUPAC name of (6R)-6-(5-cyclopenta-1,2,4-trien-1-yl-6-phenylfuro[2,3-d]pyrimidin-4-yl)oxyheptanoic acid (CID 87349866) is (6R)-6-(5-cyclopenta-1,2,4-trien-1-yl-6-phenylfuro[2,3-d]pyrimidin-4-yl)oxyheptanoic acid.

What is the SMILES notation for (6R)-6-(5-cyclopenta-1,2,4-trien-1-yl-6-phenylfuro[2,3-d]pyrimidin-4-yl)oxyheptanoic acid?

The canonical SMILES for (6R)-6-(5-cyclopenta-1,2,4-trien-1-yl-6-phenylfuro[2,3-d]pyrimidin-4-yl)oxyheptanoic acid is C[C@H](CCCCC(=O)O)Oc1ncnc2oc(-c3ccccc3)c(C3=C=CC=C3)c12.

What is the InChIKey of (6R)-6-(5-cyclopenta-1,2,4-trien-1-yl-6-phenylfuro[2,3-d]pyrimidin-4-yl)oxyheptanoic acid?

The InChIKey is HRVJLTKZUYEUAZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H22N2O4/c1-16(9-5-8-14-19(27)28)29-23-21-20(17-10-6-7-11-17)22(18-12-3-2-4-13-18)30-24(21)26-15-25-23/h2-4,6-7,10,12-13,15-16H,5,8-9,14H2,1H3,(H,27,28)/t16-/m1/s1.

What are the key properties of (6R)-6-(5-cyclopenta-1,2,4-trien-1-yl-6-phenylfuro[2,3-d]pyrimidin-4-yl)oxyheptanoic acid?

(6R)-6-(5-cyclopenta-1,2,4-trien-1-yl-6-phenylfuro[2,3-d]pyrimidin-4-yl)oxyheptanoic acid has a molecular weight of 402.45 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-(5-cyclopenta-1,2,4-trien-1-yl-6-phenylfuro[2,3-d]pyrimidin-4-yl)oxyheptanoic acid is sourced from PubChem (CID 87349866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).