[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate

C29H28N2O6 — CID 25340239

About [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate

[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate (PubChem CID 25340239) has the molecular formula C29H28N2O6 and a molecular weight of 500.55 g/mol. Its IUPAC name is [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
• PubChem CID: 25340239
• Molecular Formula: C29H28N2O6
• Molecular Weight: 500.55 g/mol
• Exact Mass: 500.19
• IUPAC Name: [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate
• SMILES: C[C@H](OC(=O)c1oc2ccccc2c1COc1ccccc1)C(=O)Nc1ccc(N2CCOCC2)cc1
• InChI: InChI=1S/C29H28N2O6/c1-20(28(32)30-21-11-13-22(14-12-21)31-15-17-34-18-16-31)36-29(33)27-25(19-35-23-7-3-2-4-8-23)24-9-5-6-10-26(24)37-27/h2-14,20H,15-19H2,1H3,(H,30,32)/t20-/m0/s1
• InChIKey: GYIJEINNQPNYGJ-FQEVSTJZSA-N
• XLogP: 5.03
• TPSA: 90.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.55
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate?

The IUPAC name of [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate (CID 25340239) is [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate.

What is the SMILES notation for [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate?

The canonical SMILES for [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate is C[C@H](OC(=O)c1oc2ccccc2c1COc1ccccc1)C(=O)Nc1ccc(N2CCOCC2)cc1.

What is the InChIKey of [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate?

The InChIKey is GYIJEINNQPNYGJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H28N2O6/c1-20(28(32)30-21-11-13-22(14-12-21)31-15-17-34-18-16-31)36-29(33)27-25(19-35-23-7-3-2-4-8-23)24-9-5-6-10-26(24)37-27/h2-14,20H,15-19H2,1H3,(H,30,32)/t20-/m0/s1.

What are the key properties of [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate?

[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate has a molecular weight of 500.55 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-(phenoxymethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 25340239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).