4-nitrooxybutyl (E)-3-[4-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-3-methoxyphenyl]prop-2-enoate

C28H26Cl2N2O8 — CID 10145112

About 4-nitrooxybutyl (E)-3-[4-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-3-methoxyphenyl]prop-2-enoate

4-nitrooxybutyl (E)-3-[4-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-3-methoxyphenyl]prop-2-enoate (PubChem CID 10145112) has the molecular formula C28H26Cl2N2O8 and a molecular weight of 589.43 g/mol. Its IUPAC name is 4-nitrooxybutyl (E)-3-[4-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

• Compound Name: 4-nitrooxybutyl (E)-3-[4-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-3-methoxyphenyl]prop-2-enoate
• PubChem CID: 10145112
• Molecular Formula: C28H26Cl2N2O8
• Molecular Weight: 589.43 g/mol
• Exact Mass: 588.11
• IUPAC Name: 4-nitrooxybutyl (E)-3-[4-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-3-methoxyphenyl]prop-2-enoate
• SMILES: COc1cc(/C=C/C(=O)OCCCCO[N+](=O)[O-])ccc1OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
• InChI: InChI=1S/C28H26Cl2N2O8/c1-37-25-17-19(12-14-26(33)38-15-4-5-16-39-32(35)36)11-13-24(25)40-27(34)18-20-7-2-3-10-23(20)31-28-21(29)8-6-9-22(28)30/h2-3,6-14,17,31H,4-5,15-16,18H2,1H3/b14-12+
• InChIKey: CJBULXOCDKQOAS-WYMLVPIESA-N
• XLogP: 6.44
• TPSA: 126.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.43
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-nitrooxybutyl (E)-3-[4-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-3-methoxyphenyl]prop-2-enoate?

The IUPAC name of 4-nitrooxybutyl (E)-3-[4-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-3-methoxyphenyl]prop-2-enoate (CID 10145112) is 4-nitrooxybutyl (E)-3-[4-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-3-methoxyphenyl]prop-2-enoate.

What is the SMILES notation for 4-nitrooxybutyl (E)-3-[4-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-3-methoxyphenyl]prop-2-enoate?

The canonical SMILES for 4-nitrooxybutyl (E)-3-[4-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-3-methoxyphenyl]prop-2-enoate is COc1cc(/C=C/C(=O)OCCCCO[N+](=O)[O-])ccc1OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl.

What is the InChIKey of 4-nitrooxybutyl (E)-3-[4-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-3-methoxyphenyl]prop-2-enoate?

The InChIKey is CJBULXOCDKQOAS-WYMLVPIESA-N. The full InChI is InChI=1S/C28H26Cl2N2O8/c1-37-25-17-19(12-14-26(33)38-15-4-5-16-39-32(35)36)11-13-24(25)40-27(34)18-20-7-2-3-10-23(20)31-28-21(29)8-6-9-22(28)30/h2-3,6-14,17,31H,4-5,15-16,18H2,1H3/b14-12+.

What are the key properties of 4-nitrooxybutyl (E)-3-[4-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-3-methoxyphenyl]prop-2-enoate?

4-nitrooxybutyl (E)-3-[4-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-3-methoxyphenyl]prop-2-enoate has a molecular weight of 589.43 g/mol, XLogP of 6.44, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-nitrooxybutyl (E)-3-[4-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 10145112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).