2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(Z)-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]acetamide

C27H28N4O8 — CID 98241255

About 2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(Z)-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]acetamide

2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(Z)-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]acetamide (PubChem CID 98241255) has the molecular formula C27H28N4O8 and a molecular weight of 536.54 g/mol. Its IUPAC name is 2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(Z)-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(Z)-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]acetamide
• PubChem CID: 98241255
• Molecular Formula: C27H28N4O8
• Molecular Weight: 536.54 g/mol
• Exact Mass: 536.19
• IUPAC Name: 2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(Z)-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]acetamide
• SMILES: CCOc1cc(/C=N\NC(=O)COc2ccc([C@@H](C)CC)cc2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
• InChI: InChI=1S/C27H28N4O8/c1-4-18(3)20-7-10-22(11-8-20)38-17-27(32)29-28-16-19-6-12-25(26(14-19)37-5-2)39-24-13-9-21(30(33)34)15-23(24)31(35)36/h6-16,18H,4-5,17H2,1-3H3,(H,29,32)/b28-16-/t18-/m0/s1
• InChIKey: GVTSHFSFMMCUHR-TVEVAFHQSA-N
• XLogP: 5.74
• TPSA: 155.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.54
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(Z)-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]acetamide?

The IUPAC name of 2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(Z)-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]acetamide (CID 98241255) is 2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(Z)-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]acetamide.

What is the SMILES notation for 2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(Z)-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]acetamide?

The canonical SMILES for 2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(Z)-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]acetamide is CCOc1cc(/C=N\NC(=O)COc2ccc([C@@H](C)CC)cc2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].

What is the InChIKey of 2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(Z)-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]acetamide?

The InChIKey is GVTSHFSFMMCUHR-TVEVAFHQSA-N. The full InChI is InChI=1S/C27H28N4O8/c1-4-18(3)20-7-10-22(11-8-20)38-17-27(32)29-28-16-19-6-12-25(26(14-19)37-5-2)39-24-13-9-21(30(33)34)15-23(24)31(35)36/h6-16,18H,4-5,17H2,1-3H3,(H,29,32)/b28-16-/t18-/m0/s1.

What are the key properties of 2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(Z)-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]acetamide?

2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(Z)-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]acetamide has a molecular weight of 536.54 g/mol, XLogP of 5.74, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(Z)-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]acetamide is sourced from PubChem (CID 98241255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).