4-O-(9H-fluoren-9-ylmethyl) 1-O-(2,3,4,5,6-pentafluorophenyl) (2S)-2-propan-2-ylbutanedioate

C27H21F5O4 — CID 167704359

About 4-O-(9H-fluoren-9-ylmethyl) 1-O-(2,3,4,5,6-pentafluorophenyl) (2S)-2-propan-2-ylbutanedioate

4-O-(9H-fluoren-9-ylmethyl) 1-O-(2,3,4,5,6-pentafluorophenyl) (2S)-2-propan-2-ylbutanedioate (PubChem CID 167704359) has the molecular formula C27H21F5O4 and a molecular weight of 504.45 g/mol. Its IUPAC name is 4-O-(9H-fluoren-9-ylmethyl) 1-O-(2,3,4,5,6-pentafluorophenyl) (2S)-2-propan-2-ylbutanedioate.

Molecular Properties

• Compound Name: 4-O-(9H-fluoren-9-ylmethyl) 1-O-(2,3,4,5,6-pentafluorophenyl) (2S)-2-propan-2-ylbutanedioate
• PubChem CID: 167704359
• Molecular Formula: C27H21F5O4
• Molecular Weight: 504.45 g/mol
• Exact Mass: 504.14
• IUPAC Name: 4-O-(9H-fluoren-9-ylmethyl) 1-O-(2,3,4,5,6-pentafluorophenyl) (2S)-2-propan-2-ylbutanedioate
• SMILES: CC(C)[C@H](CC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Oc1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C27H21F5O4/c1-13(2)18(27(34)36-26-24(31)22(29)21(28)23(30)25(26)32)11-20(33)35-12-19-16-9-5-3-7-14(16)15-8-4-6-10-17(15)19/h3-10,13,18-19H,11-12H2,1-2H3/t18-/m0/s1
• InChIKey: ZDMFATBDRXZENX-SFHVURJKSA-N
• XLogP: 6.31
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.45
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-(9H-fluoren-9-ylmethyl) 1-O-(2,3,4,5,6-pentafluorophenyl) (2S)-2-propan-2-ylbutanedioate?

The IUPAC name of 4-O-(9H-fluoren-9-ylmethyl) 1-O-(2,3,4,5,6-pentafluorophenyl) (2S)-2-propan-2-ylbutanedioate (CID 167704359) is 4-O-(9H-fluoren-9-ylmethyl) 1-O-(2,3,4,5,6-pentafluorophenyl) (2S)-2-propan-2-ylbutanedioate.

What is the SMILES notation for 4-O-(9H-fluoren-9-ylmethyl) 1-O-(2,3,4,5,6-pentafluorophenyl) (2S)-2-propan-2-ylbutanedioate?

The canonical SMILES for 4-O-(9H-fluoren-9-ylmethyl) 1-O-(2,3,4,5,6-pentafluorophenyl) (2S)-2-propan-2-ylbutanedioate is CC(C)[C@H](CC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Oc1c(F)c(F)c(F)c(F)c1F.

What is the InChIKey of 4-O-(9H-fluoren-9-ylmethyl) 1-O-(2,3,4,5,6-pentafluorophenyl) (2S)-2-propan-2-ylbutanedioate?

The InChIKey is ZDMFATBDRXZENX-SFHVURJKSA-N. The full InChI is InChI=1S/C27H21F5O4/c1-13(2)18(27(34)36-26-24(31)22(29)21(28)23(30)25(26)32)11-20(33)35-12-19-16-9-5-3-7-14(16)15-8-4-6-10-17(15)19/h3-10,13,18-19H,11-12H2,1-2H3/t18-/m0/s1.

What are the key properties of 4-O-(9H-fluoren-9-ylmethyl) 1-O-(2,3,4,5,6-pentafluorophenyl) (2S)-2-propan-2-ylbutanedioate?

4-O-(9H-fluoren-9-ylmethyl) 1-O-(2,3,4,5,6-pentafluorophenyl) (2S)-2-propan-2-ylbutanedioate has a molecular weight of 504.45 g/mol, XLogP of 6.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-(9H-fluoren-9-ylmethyl) 1-O-(2,3,4,5,6-pentafluorophenyl) (2S)-2-propan-2-ylbutanedioate is sourced from PubChem (CID 167704359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).