[2-(9H-fluoren-2-yl)-2-oxoethyl] 3-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-methoxybenzoate

C32H24N2O6S — CID 87047611

About [2-(9H-fluoren-2-yl)-2-oxoethyl] 3-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-methoxybenzoate

[2-(9H-fluoren-2-yl)-2-oxoethyl] 3-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-methoxybenzoate (PubChem CID 87047611) has the molecular formula C32H24N2O6S and a molecular weight of 564.62 g/mol. Its IUPAC name is [2-(9H-fluoren-2-yl)-2-oxoethyl] 3-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-methoxybenzoate.

Molecular Properties

• Compound Name: [2-(9H-fluoren-2-yl)-2-oxoethyl] 3-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-methoxybenzoate
• PubChem CID: 87047611
• Molecular Formula: C32H24N2O6S
• Molecular Weight: 564.62 g/mol
• Exact Mass: 564.14
• IUPAC Name: [2-(9H-fluoren-2-yl)-2-oxoethyl] 3-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-methoxybenzoate
• SMILES: COc1ccc(C(=O)OCC(=O)c2ccc3c(c2)Cc2ccccc2-3)cc1NC(=O)CSc1nc2ccccc2o1
• InChI: InChI=1S/C32H24N2O6S/c1-38-28-13-11-21(16-26(28)33-30(36)18-41-32-34-25-8-4-5-9-29(25)40-32)31(37)39-17-27(35)20-10-12-24-22(15-20)14-19-6-2-3-7-23(19)24/h2-13,15-16H,14,17-18H2,1H3,(H,33,36)
• InChIKey: KDUYZEJRRWOCHO-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 107.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.62
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-(9H-fluoren-2-yl)-2-oxoethyl] 3-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-methoxybenzoate?

The IUPAC name of [2-(9H-fluoren-2-yl)-2-oxoethyl] 3-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-methoxybenzoate (CID 87047611) is [2-(9H-fluoren-2-yl)-2-oxoethyl] 3-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-methoxybenzoate.

What is the SMILES notation for [2-(9H-fluoren-2-yl)-2-oxoethyl] 3-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-methoxybenzoate?

The canonical SMILES for [2-(9H-fluoren-2-yl)-2-oxoethyl] 3-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-methoxybenzoate is COc1ccc(C(=O)OCC(=O)c2ccc3c(c2)Cc2ccccc2-3)cc1NC(=O)CSc1nc2ccccc2o1.

What is the InChIKey of [2-(9H-fluoren-2-yl)-2-oxoethyl] 3-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-methoxybenzoate?

The InChIKey is KDUYZEJRRWOCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N2O6S/c1-38-28-13-11-21(16-26(28)33-30(36)18-41-32-34-25-8-4-5-9-29(25)40-32)31(37)39-17-27(35)20-10-12-24-22(15-20)14-19-6-2-3-7-23(19)24/h2-13,15-16H,14,17-18H2,1H3,(H,33,36).

What are the key properties of [2-(9H-fluoren-2-yl)-2-oxoethyl] 3-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-methoxybenzoate?

[2-(9H-fluoren-2-yl)-2-oxoethyl] 3-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-methoxybenzoate has a molecular weight of 564.62 g/mol, XLogP of 6.18, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(9H-fluoren-2-yl)-2-oxoethyl] 3-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-methoxybenzoate is sourced from PubChem (CID 87047611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).