2-[3-(1-adamantyl)-4-[4-[4-(hydroxyamino)-4-oxobutoxy]phenyl]phenyl]prop-2-enoic acid

C29H33NO5 — CID 175361389

About 2-[3-(1-adamantyl)-4-[4-[4-(hydroxyamino)-4-oxobutoxy]phenyl]phenyl]prop-2-enoic acid

2-[3-(1-adamantyl)-4-[4-[4-(hydroxyamino)-4-oxobutoxy]phenyl]phenyl]prop-2-enoic acid (PubChem CID 175361389) has the molecular formula C29H33NO5 and a molecular weight of 475.59 g/mol. Its IUPAC name is 2-[3-(1-adamantyl)-4-[4-[4-(hydroxyamino)-4-oxobutoxy]phenyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 2-[3-(1-adamantyl)-4-[4-[4-(hydroxyamino)-4-oxobutoxy]phenyl]phenyl]prop-2-enoic acid
• PubChem CID: 175361389
• Molecular Formula: C29H33NO5
• Molecular Weight: 475.59 g/mol
• Exact Mass: 475.24
• IUPAC Name: 2-[3-(1-adamantyl)-4-[4-[4-(hydroxyamino)-4-oxobutoxy]phenyl]phenyl]prop-2-enoic acid
• SMILES: C=C(C(=O)O)c1ccc(-c2ccc(OCCCC(=O)NO)cc2)c(C23CC4CC(CC(C4)C2)C3)c1
• InChI: InChI=1S/C29H33NO5/c1-18(28(32)33)23-6-9-25(22-4-7-24(8-5-22)35-10-2-3-27(31)30-34)26(14-23)29-15-19-11-20(16-29)13-21(12-19)17-29/h4-9,14,19-21,34H,1-3,10-13,15-17H2,(H,30,31)(H,32,33)
• InChIKey: QYSORAJXTVCYNH-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.59
LogP ≤ 5	5.58
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-[3-(1-adamantyl)-4-[4-[4-(hydroxyamino)-4-oxobutoxy]phenyl]phenyl]prop-2-enoic acid?

The IUPAC name of 2-[3-(1-adamantyl)-4-[4-[4-(hydroxyamino)-4-oxobutoxy]phenyl]phenyl]prop-2-enoic acid (CID 175361389) is 2-[3-(1-adamantyl)-4-[4-[4-(hydroxyamino)-4-oxobutoxy]phenyl]phenyl]prop-2-enoic acid.

What is the SMILES notation for 2-[3-(1-adamantyl)-4-[4-[4-(hydroxyamino)-4-oxobutoxy]phenyl]phenyl]prop-2-enoic acid?

The canonical SMILES for 2-[3-(1-adamantyl)-4-[4-[4-(hydroxyamino)-4-oxobutoxy]phenyl]phenyl]prop-2-enoic acid is C=C(C(=O)O)c1ccc(-c2ccc(OCCCC(=O)NO)cc2)c(C23CC4CC(CC(C4)C2)C3)c1.

What is the InChIKey of 2-[3-(1-adamantyl)-4-[4-[4-(hydroxyamino)-4-oxobutoxy]phenyl]phenyl]prop-2-enoic acid?

The InChIKey is QYSORAJXTVCYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO5/c1-18(28(32)33)23-6-9-25(22-4-7-24(8-5-22)35-10-2-3-27(31)30-34)26(14-23)29-15-19-11-20(16-29)13-21(12-19)17-29/h4-9,14,19-21,34H,1-3,10-13,15-17H2,(H,30,31)(H,32,33).

What are the key properties of 2-[3-(1-adamantyl)-4-[4-[4-(hydroxyamino)-4-oxobutoxy]phenyl]phenyl]prop-2-enoic acid?

2-[3-(1-adamantyl)-4-[4-[4-(hydroxyamino)-4-oxobutoxy]phenyl]phenyl]prop-2-enoic acid has a molecular weight of 475.59 g/mol, XLogP of 5.58, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1-adamantyl)-4-[4-[4-(hydroxyamino)-4-oxobutoxy]phenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 175361389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).