2-[4-[2-(1-adamantyl)-4-[8-(hydroxyamino)-8-oxooctoxy]phenyl]phenyl]prop-2-enoic acid

C33H41NO5 — CID 175361384

About 2-[4-[2-(1-adamantyl)-4-[8-(hydroxyamino)-8-oxooctoxy]phenyl]phenyl]prop-2-enoic acid

2-[4-[2-(1-adamantyl)-4-[8-(hydroxyamino)-8-oxooctoxy]phenyl]phenyl]prop-2-enoic acid (PubChem CID 175361384) has the molecular formula C33H41NO5 and a molecular weight of 531.69 g/mol. Its IUPAC name is 2-[4-[2-(1-adamantyl)-4-[8-(hydroxyamino)-8-oxooctoxy]phenyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 2-[4-[2-(1-adamantyl)-4-[8-(hydroxyamino)-8-oxooctoxy]phenyl]phenyl]prop-2-enoic acid
• PubChem CID: 175361384
• Molecular Formula: C33H41NO5
• Molecular Weight: 531.69 g/mol
• Exact Mass: 531.30
• IUPAC Name: 2-[4-[2-(1-adamantyl)-4-[8-(hydroxyamino)-8-oxooctoxy]phenyl]phenyl]prop-2-enoic acid
• SMILES: C=C(C(=O)O)c1ccc(-c2ccc(OCCCCCCCC(=O)NO)cc2C23CC4CC(CC(C4)C2)C3)cc1
• InChI: InChI=1S/C33H41NO5/c1-22(32(36)37)26-8-10-27(11-9-26)29-13-12-28(39-14-6-4-2-3-5-7-31(35)34-38)18-30(29)33-19-23-15-24(20-33)17-25(16-23)21-33/h8-13,18,23-25,38H,1-7,14-17,19-21H2,(H,34,35)(H,36,37)
• InChIKey: VRSJGVFMNZIVEF-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.69
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1-adamantyl)-4-[8-(hydroxyamino)-8-oxooctoxy]phenyl]phenyl]prop-2-enoic acid?

The IUPAC name of 2-[4-[2-(1-adamantyl)-4-[8-(hydroxyamino)-8-oxooctoxy]phenyl]phenyl]prop-2-enoic acid (CID 175361384) is 2-[4-[2-(1-adamantyl)-4-[8-(hydroxyamino)-8-oxooctoxy]phenyl]phenyl]prop-2-enoic acid.

What is the SMILES notation for 2-[4-[2-(1-adamantyl)-4-[8-(hydroxyamino)-8-oxooctoxy]phenyl]phenyl]prop-2-enoic acid?

The canonical SMILES for 2-[4-[2-(1-adamantyl)-4-[8-(hydroxyamino)-8-oxooctoxy]phenyl]phenyl]prop-2-enoic acid is C=C(C(=O)O)c1ccc(-c2ccc(OCCCCCCCC(=O)NO)cc2C23CC4CC(CC(C4)C2)C3)cc1.

What is the InChIKey of 2-[4-[2-(1-adamantyl)-4-[8-(hydroxyamino)-8-oxooctoxy]phenyl]phenyl]prop-2-enoic acid?

The InChIKey is VRSJGVFMNZIVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41NO5/c1-22(32(36)37)26-8-10-27(11-9-26)29-13-12-28(39-14-6-4-2-3-5-7-31(35)34-38)18-30(29)33-19-23-15-24(20-33)17-25(16-23)21-33/h8-13,18,23-25,38H,1-7,14-17,19-21H2,(H,34,35)(H,36,37).

What are the key properties of 2-[4-[2-(1-adamantyl)-4-[8-(hydroxyamino)-8-oxooctoxy]phenyl]phenyl]prop-2-enoic acid?

2-[4-[2-(1-adamantyl)-4-[8-(hydroxyamino)-8-oxooctoxy]phenyl]phenyl]prop-2-enoic acid has a molecular weight of 531.69 g/mol, XLogP of 7.14, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(1-adamantyl)-4-[8-(hydroxyamino)-8-oxooctoxy]phenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 175361384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).