2-[[6-[(E)-2-(benzhydryloxyamino)prop-1-enyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

C28H29NO4 — CID 19377540

About 2-[[6-[(E)-2-(benzhydryloxyamino)prop-1-enyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

2-[[6-[(E)-2-(benzhydryloxyamino)prop-1-enyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 19377540) has the molecular formula C28H29NO4 and a molecular weight of 443.54 g/mol. Its IUPAC name is 2-[[6-[(E)-2-(benzhydryloxyamino)prop-1-enyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[[6-[(E)-2-(benzhydryloxyamino)prop-1-enyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
• PubChem CID: 19377540
• Molecular Formula: C28H29NO4
• Molecular Weight: 443.54 g/mol
• Exact Mass: 443.21
• IUPAC Name: 2-[[6-[(E)-2-(benzhydryloxyamino)prop-1-enyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
• SMILES: C/C(=C\C1CCc2c(cccc2OCC(=O)O)C1)NOC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H29NO4/c1-20(29-33-28(22-9-4-2-5-10-22)23-11-6-3-7-12-23)17-21-15-16-25-24(18-21)13-8-14-26(25)32-19-27(30)31/h2-14,17,21,28-29H,15-16,18-19H2,1H3,(H,30,31)/b20-17+
• InChIKey: OCWCCIXTJZCSTN-LVZFUZTISA-N
• XLogP: 5.47
• TPSA: 67.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.54
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(E)-2-(benzhydryloxyamino)prop-1-enyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?

The IUPAC name of 2-[[6-[(E)-2-(benzhydryloxyamino)prop-1-enyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (CID 19377540) is 2-[[6-[(E)-2-(benzhydryloxyamino)prop-1-enyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

What is the SMILES notation for 2-[[6-[(E)-2-(benzhydryloxyamino)prop-1-enyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?

The canonical SMILES for 2-[[6-[(E)-2-(benzhydryloxyamino)prop-1-enyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is C/C(=C\C1CCc2c(cccc2OCC(=O)O)C1)NOC(c1ccccc1)c1ccccc1.

What is the InChIKey of 2-[[6-[(E)-2-(benzhydryloxyamino)prop-1-enyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?

The InChIKey is OCWCCIXTJZCSTN-LVZFUZTISA-N. The full InChI is InChI=1S/C28H29NO4/c1-20(29-33-28(22-9-4-2-5-10-22)23-11-6-3-7-12-23)17-21-15-16-25-24(18-21)13-8-14-26(25)32-19-27(30)31/h2-14,17,21,28-29H,15-16,18-19H2,1H3,(H,30,31)/b20-17+.

What are the key properties of 2-[[6-[(E)-2-(benzhydryloxyamino)prop-1-enyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?

2-[[6-[(E)-2-(benzhydryloxyamino)prop-1-enyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 443.54 g/mol, XLogP of 5.47, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[(E)-2-(benzhydryloxyamino)prop-1-enyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 19377540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).