methyl 4-[[(2S)-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-2,5-dihydropyrrol-2-yl]methoxy]benzoate

C29H27N3O5 — CID 58778623

About methyl 4-[[(2S)-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-2,5-dihydropyrrol-2-yl]methoxy]benzoate

methyl 4-[[(2S)-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-2,5-dihydropyrrol-2-yl]methoxy]benzoate (PubChem CID 58778623) has the molecular formula C29H27N3O5 and a molecular weight of 497.55 g/mol. Its IUPAC name is methyl 4-[[(2S)-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-2,5-dihydropyrrol-2-yl]methoxy]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[(2S)-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-2,5-dihydropyrrol-2-yl]methoxy]benzoate
• PubChem CID: 58778623
• Molecular Formula: C29H27N3O5
• Molecular Weight: 497.55 g/mol
• Exact Mass: 497.20
• IUPAC Name: methyl 4-[[(2S)-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-2,5-dihydropyrrol-2-yl]methoxy]benzoate
• SMILES: COC(=O)c1ccc(OC[C@@H]2C=CCN2C(=O)Cc2ccc3nc(Nc4ccccc4C)oc3c2)cc1
• InChI: InChI=1S/C29H27N3O5/c1-19-6-3-4-8-24(19)30-29-31-25-14-9-20(16-26(25)37-29)17-27(33)32-15-5-7-22(32)18-36-23-12-10-21(11-13-23)28(34)35-2/h3-14,16,22H,15,17-18H2,1-2H3,(H,30,31)/t22-/m0/s1
• InChIKey: OOHXHXQBPTYTQM-QFIPXVFZSA-N
• XLogP: 5.05
• TPSA: 93.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.55
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S)-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-2,5-dihydropyrrol-2-yl]methoxy]benzoate?

The IUPAC name of methyl 4-[[(2S)-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-2,5-dihydropyrrol-2-yl]methoxy]benzoate (CID 58778623) is methyl 4-[[(2S)-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-2,5-dihydropyrrol-2-yl]methoxy]benzoate.

What is the SMILES notation for methyl 4-[[(2S)-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-2,5-dihydropyrrol-2-yl]methoxy]benzoate?

The canonical SMILES for methyl 4-[[(2S)-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-2,5-dihydropyrrol-2-yl]methoxy]benzoate is COC(=O)c1ccc(OC[C@@H]2C=CCN2C(=O)Cc2ccc3nc(Nc4ccccc4C)oc3c2)cc1.

What is the InChIKey of methyl 4-[[(2S)-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-2,5-dihydropyrrol-2-yl]methoxy]benzoate?

The InChIKey is OOHXHXQBPTYTQM-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H27N3O5/c1-19-6-3-4-8-24(19)30-29-31-25-14-9-20(16-26(25)37-29)17-27(33)32-15-5-7-22(32)18-36-23-12-10-21(11-13-23)28(34)35-2/h3-14,16,22H,15,17-18H2,1-2H3,(H,30,31)/t22-/m0/s1.

What are the key properties of methyl 4-[[(2S)-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-2,5-dihydropyrrol-2-yl]methoxy]benzoate?

methyl 4-[[(2S)-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-2,5-dihydropyrrol-2-yl]methoxy]benzoate has a molecular weight of 497.55 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(2S)-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-2,5-dihydropyrrol-2-yl]methoxy]benzoate is sourced from PubChem (CID 58778623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).