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

C29H31NO4 — CID 10095633

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

2-[[6-[(2E)-2-benzhydryloxyiminobutyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 10095633) has the molecular formula C29H31NO4 and a molecular weight of 457.57 g/mol. Its IUPAC name is 2-[[6-[(2E)-2-benzhydryloxyiminobutyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[[6-[(2E)-2-benzhydryloxyiminobutyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
• PubChem CID: 10095633
• Molecular Formula: C29H31NO4
• Molecular Weight: 457.57 g/mol
• Exact Mass: 457.23
• IUPAC Name: 2-[[6-[(2E)-2-benzhydryloxyiminobutyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
• SMILES: CC/C(CC1CCc2c(cccc2OCC(=O)O)C1)=N\OC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C29H31NO4/c1-2-25(30-34-29(22-10-5-3-6-11-22)23-12-7-4-8-13-23)19-21-16-17-26-24(18-21)14-9-15-27(26)33-20-28(31)32/h3-15,21,29H,2,16-20H2,1H3,(H,31,32)/b30-25+
• InChIKey: TWFCJHGHTJJDOC-QCWLDUFUSA-N
• XLogP: 6.22
• TPSA: 68.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.57
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[6-[(2E)-2-benzhydryloxyiminobutyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (CID 10095633) is 2-[[6-[(2E)-2-benzhydryloxyiminobutyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

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

The canonical SMILES for 2-[[6-[(2E)-2-benzhydryloxyiminobutyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is CC/C(CC1CCc2c(cccc2OCC(=O)O)C1)=N\OC(c1ccccc1)c1ccccc1.

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

The InChIKey is TWFCJHGHTJJDOC-QCWLDUFUSA-N. The full InChI is InChI=1S/C29H31NO4/c1-2-25(30-34-29(22-10-5-3-6-11-22)23-12-7-4-8-13-23)19-21-16-17-26-24(18-21)14-9-15-27(26)33-20-28(31)32/h3-15,21,29H,2,16-20H2,1H3,(H,31,32)/b30-25+.

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

2-[[6-[(2E)-2-benzhydryloxyiminobutyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 457.57 g/mol, XLogP of 6.22, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[(2E)-2-benzhydryloxyiminobutyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 10095633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).