2-[[6-[3-(phenylmethoxyamino)prop-2-enyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

C22H25NO4 — CID 57129255

About 2-[[6-[3-(phenylmethoxyamino)prop-2-enyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

2-[[6-[3-(phenylmethoxyamino)prop-2-enyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 57129255) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-[[6-[3-(phenylmethoxyamino)prop-2-enyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[[6-[3-(phenylmethoxyamino)prop-2-enyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
• PubChem CID: 57129255
• Molecular Formula: C22H25NO4
• Molecular Weight: 367.45 g/mol
• Exact Mass: 367.18
• IUPAC Name: 2-[[6-[3-(phenylmethoxyamino)prop-2-enyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
• SMILES: O=C(O)COc1cccc2c1CCC(CC=CNOCc1ccccc1)C2
• InChI: InChI=1S/C22H25NO4/c24-22(25)16-26-21-10-4-9-19-14-17(11-12-20(19)21)8-5-13-23-27-15-18-6-2-1-3-7-18/h1-7,9-10,13,17,23H,8,11-12,14-16H2,(H,24,25)
• InChIKey: XQTITWSNCQDKFW-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 67.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.45
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[3-(phenylmethoxyamino)prop-2-enyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?

The IUPAC name of 2-[[6-[3-(phenylmethoxyamino)prop-2-enyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (CID 57129255) is 2-[[6-[3-(phenylmethoxyamino)prop-2-enyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

What is the SMILES notation for 2-[[6-[3-(phenylmethoxyamino)prop-2-enyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?

The canonical SMILES for 2-[[6-[3-(phenylmethoxyamino)prop-2-enyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is O=C(O)COc1cccc2c1CCC(CC=CNOCc1ccccc1)C2.

What is the InChIKey of 2-[[6-[3-(phenylmethoxyamino)prop-2-enyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?

The InChIKey is XQTITWSNCQDKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4/c24-22(25)16-26-21-10-4-9-19-14-17(11-12-20(19)21)8-5-13-23-27-15-18-6-2-1-3-7-18/h1-7,9-10,13,17,23H,8,11-12,14-16H2,(H,24,25).

What are the key properties of 2-[[6-[3-(phenylmethoxyamino)prop-2-enyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?

2-[[6-[3-(phenylmethoxyamino)prop-2-enyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 367.45 g/mol, XLogP of 3.88, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[3-(phenylmethoxyamino)prop-2-enyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 57129255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).