methyl 2-[[6-[3-(benzhydryloxyamino)propa-1,2-dienyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate

C29H29NO4 — CID 57279305

About methyl 2-[[6-[3-(benzhydryloxyamino)propa-1,2-dienyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate

methyl 2-[[6-[3-(benzhydryloxyamino)propa-1,2-dienyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate (PubChem CID 57279305) has the molecular formula C29H29NO4 and a molecular weight of 455.55 g/mol. Its IUPAC name is methyl 2-[[6-[3-(benzhydryloxyamino)propa-1,2-dienyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[[6-[3-(benzhydryloxyamino)propa-1,2-dienyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate
• PubChem CID: 57279305
• Molecular Formula: C29H29NO4
• Molecular Weight: 455.55 g/mol
• Exact Mass: 455.21
• IUPAC Name: methyl 2-[[6-[3-(benzhydryloxyamino)propa-1,2-dienyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate
• SMILES: COC(=O)COc1cccc2c1CCC(C=C=CNOC(c1ccccc1)c1ccccc1)C2
• InChI: InChI=1S/C29H29NO4/c1-32-28(31)21-33-27-16-8-15-25-20-22(17-18-26(25)27)10-9-19-30-34-29(23-11-4-2-5-12-23)24-13-6-3-7-14-24/h2-8,10-16,19,22,29-30H,17-18,20-21H2,1H3
• InChIKey: ZVXMNAAYMXJLTL-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 56.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.55
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-[3-(benzhydryloxyamino)propa-1,2-dienyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate?

The IUPAC name of methyl 2-[[6-[3-(benzhydryloxyamino)propa-1,2-dienyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate (CID 57279305) is methyl 2-[[6-[3-(benzhydryloxyamino)propa-1,2-dienyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate.

What is the SMILES notation for methyl 2-[[6-[3-(benzhydryloxyamino)propa-1,2-dienyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate?

The canonical SMILES for methyl 2-[[6-[3-(benzhydryloxyamino)propa-1,2-dienyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate is COC(=O)COc1cccc2c1CCC(C=C=CNOC(c1ccccc1)c1ccccc1)C2.

What is the InChIKey of methyl 2-[[6-[3-(benzhydryloxyamino)propa-1,2-dienyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate?

The InChIKey is ZVXMNAAYMXJLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO4/c1-32-28(31)21-33-27-16-8-15-25-20-22(17-18-26(25)27)10-9-19-30-34-29(23-11-4-2-5-12-23)24-13-6-3-7-14-24/h2-8,10-16,19,22,29-30H,17-18,20-21H2,1H3.

What are the key properties of methyl 2-[[6-[3-(benzhydryloxyamino)propa-1,2-dienyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate?

methyl 2-[[6-[3-(benzhydryloxyamino)propa-1,2-dienyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate has a molecular weight of 455.55 g/mol, XLogP of 5.32, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[6-[3-(benzhydryloxyamino)propa-1,2-dienyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate is sourced from PubChem (CID 57279305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).