2-[(2Z)-2-hydroxyimino-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]-8-phenyloctanoic acid

C28H33NO4 — CID 18318898

About 2-[(2Z)-2-hydroxyimino-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]-8-phenyloctanoic acid

2-[(2Z)-2-hydroxyimino-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]-8-phenyloctanoic acid (PubChem CID 18318898) has the molecular formula C28H33NO4 and a molecular weight of 447.58 g/mol. Its IUPAC name is 2-[(2Z)-2-hydroxyimino-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]-8-phenyloctanoic acid.

Molecular Properties

• Compound Name: 2-[(2Z)-2-hydroxyimino-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]-8-phenyloctanoic acid
• PubChem CID: 18318898
• Molecular Formula: C28H33NO4
• Molecular Weight: 447.58 g/mol
• Exact Mass: 447.24
• IUPAC Name: 2-[(2Z)-2-hydroxyimino-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]-8-phenyloctanoic acid
• SMILES: O=C(O)C(CCCCCCc1ccccc1)C/C(=N/O)c1ccc2c3c(oc2c1)CCCC3
• InChI: InChI=1S/C28H33NO4/c30-28(31)22(13-7-2-1-4-10-20-11-5-3-6-12-20)18-25(29-32)21-16-17-24-23-14-8-9-15-26(23)33-27(24)19-21/h3,5-6,11-12,16-17,19,22,32H,1-2,4,7-10,13-15,18H2,(H,30,31)/b29-25-
• InChIKey: RHPWPSMHCGLGOM-GNVQSUKOSA-N
• XLogP: 6.77
• TPSA: 83.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.58
LogP ≤ 5	6.77
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-hydroxyimino-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]-8-phenyloctanoic acid?

The IUPAC name of 2-[(2Z)-2-hydroxyimino-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]-8-phenyloctanoic acid (CID 18318898) is 2-[(2Z)-2-hydroxyimino-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]-8-phenyloctanoic acid.

What is the SMILES notation for 2-[(2Z)-2-hydroxyimino-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]-8-phenyloctanoic acid?

The canonical SMILES for 2-[(2Z)-2-hydroxyimino-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]-8-phenyloctanoic acid is O=C(O)C(CCCCCCc1ccccc1)C/C(=N/O)c1ccc2c3c(oc2c1)CCCC3.

What is the InChIKey of 2-[(2Z)-2-hydroxyimino-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]-8-phenyloctanoic acid?

The InChIKey is RHPWPSMHCGLGOM-GNVQSUKOSA-N. The full InChI is InChI=1S/C28H33NO4/c30-28(31)22(13-7-2-1-4-10-20-11-5-3-6-12-20)18-25(29-32)21-16-17-24-23-14-8-9-15-26(23)33-27(24)19-21/h3,5-6,11-12,16-17,19,22,32H,1-2,4,7-10,13-15,18H2,(H,30,31)/b29-25-.

What are the key properties of 2-[(2Z)-2-hydroxyimino-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]-8-phenyloctanoic acid?

2-[(2Z)-2-hydroxyimino-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]-8-phenyloctanoic acid has a molecular weight of 447.58 g/mol, XLogP of 6.77, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z)-2-hydroxyimino-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]-8-phenyloctanoic acid is sourced from PubChem (CID 18318898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).