[2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate

C28H29NO9 — CID 69039161

About [2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate

[2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate (PubChem CID 69039161) has the molecular formula C28H29NO9 and a molecular weight of 523.54 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate.

Molecular Properties

• Compound Name: [2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
• PubChem CID: 69039161
• Molecular Formula: C28H29NO9
• Molecular Weight: 523.54 g/mol
• Exact Mass: 523.18
• IUPAC Name: [2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
• SMILES: COc1ccc2cc([C@H](C)C(=O)Oc3ccc(/C=C/C(=O)OCCCCO[N+](=O)[O-])cc3OC)ccc2c1
• InChI: InChI=1S/C28H29NO9/c1-19(21-8-9-23-18-24(34-2)11-10-22(23)17-21)28(31)38-25-12-6-20(16-26(25)35-3)7-13-27(30)36-14-4-5-15-37-29(32)33/h6-13,16-19H,4-5,14-15H2,1-3H3/b13-7+/t19-/m0/s1
• InChIKey: CYNDZDAAMFCRGK-KRSRXSRCSA-N
• XLogP: 5.11
• TPSA: 123.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.54
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
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 [2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?

The IUPAC name of [2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate (CID 69039161) is [2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate.

What is the SMILES notation for [2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?

The canonical SMILES for [2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate is COc1ccc2cc([C@H](C)C(=O)Oc3ccc(/C=C/C(=O)OCCCCO[N+](=O)[O-])cc3OC)ccc2c1.

What is the InChIKey of [2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?

The InChIKey is CYNDZDAAMFCRGK-KRSRXSRCSA-N. The full InChI is InChI=1S/C28H29NO9/c1-19(21-8-9-23-18-24(34-2)11-10-22(23)17-21)28(31)38-25-12-6-20(16-26(25)35-3)7-13-27(30)36-14-4-5-15-37-29(32)33/h6-13,16-19H,4-5,14-15H2,1-3H3/b13-7+/t19-/m0/s1.

What are the key properties of [2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?

[2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate has a molecular weight of 523.54 g/mol, XLogP of 5.11, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate is sourced from PubChem (CID 69039161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).