6-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]oxyhexyl 3-nitro-5-nitrosobenzoate

C27H32N2O9 — CID 142076249

About 6-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]oxyhexyl 3-nitro-5-nitrosobenzoate

6-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]oxyhexyl 3-nitro-5-nitrosobenzoate (PubChem CID 142076249) has the molecular formula C27H32N2O9 and a molecular weight of 528.56 g/mol. Its IUPAC name is 6-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]oxyhexyl 3-nitro-5-nitrosobenzoate.

Molecular Properties

• Compound Name: 6-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]oxyhexyl 3-nitro-5-nitrosobenzoate
• PubChem CID: 142076249
• Molecular Formula: C27H32N2O9
• Molecular Weight: 528.56 g/mol
• Exact Mass: 528.21
• IUPAC Name: 6-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]oxyhexyl 3-nitro-5-nitrosobenzoate
• SMILES: CCCCOc1ccc(/C=C/C(=O)OCCCCCCOC(=O)c2cc(N=O)cc([N+](=O)[O-])c2)cc1OC
• InChI: InChI=1S/C27H32N2O9/c1-3-4-13-36-24-11-9-20(16-25(24)35-2)10-12-26(30)37-14-7-5-6-8-15-38-27(31)21-17-22(28-32)19-23(18-21)29(33)34/h9-12,16-19H,3-8,13-15H2,1-2H3/b12-10+
• InChIKey: IGGZITZICPSMQL-ZRDIBKRKSA-N
• XLogP: 6.15
• TPSA: 143.63 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.56
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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 6-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]oxyhexyl 3-nitro-5-nitrosobenzoate?

The IUPAC name of 6-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]oxyhexyl 3-nitro-5-nitrosobenzoate (CID 142076249) is 6-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]oxyhexyl 3-nitro-5-nitrosobenzoate.

What is the SMILES notation for 6-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]oxyhexyl 3-nitro-5-nitrosobenzoate?

The canonical SMILES for 6-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]oxyhexyl 3-nitro-5-nitrosobenzoate is CCCCOc1ccc(/C=C/C(=O)OCCCCCCOC(=O)c2cc(N=O)cc([N+](=O)[O-])c2)cc1OC.

What is the InChIKey of 6-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]oxyhexyl 3-nitro-5-nitrosobenzoate?

The InChIKey is IGGZITZICPSMQL-ZRDIBKRKSA-N. The full InChI is InChI=1S/C27H32N2O9/c1-3-4-13-36-24-11-9-20(16-25(24)35-2)10-12-26(30)37-14-7-5-6-8-15-38-27(31)21-17-22(28-32)19-23(18-21)29(33)34/h9-12,16-19H,3-8,13-15H2,1-2H3/b12-10+.

What are the key properties of 6-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]oxyhexyl 3-nitro-5-nitrosobenzoate?

6-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]oxyhexyl 3-nitro-5-nitrosobenzoate has a molecular weight of 528.56 g/mol, XLogP of 6.15, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]oxyhexyl 3-nitro-5-nitrosobenzoate is sourced from PubChem (CID 142076249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).