[2-(2-methylprop-2-enoyloxymethyl)-4-[4-[4-[2-(5-pentyl-2-pyridinyl)ethyl]phenyl]phenyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate

C39H49NO5 — CID 146725078

About [2-(2-methylprop-2-enoyloxymethyl)-4-[4-[4-[2-(5-pentyl-2-pyridinyl)ethyl]phenyl]phenyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate

[2-(2-methylprop-2-enoyloxymethyl)-4-[4-[4-[2-(5-pentyl-2-pyridinyl)ethyl]phenyl]phenyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate (PubChem CID 146725078) has the molecular formula C39H49NO5 and a molecular weight of 611.82 g/mol. Its IUPAC name is [2-(2-methylprop-2-enoyloxymethyl)-4-[4-[4-[2-(5-pentyl-2-pyridinyl)ethyl]phenyl]phenyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate.

Molecular Properties

• Compound Name: [2-(2-methylprop-2-enoyloxymethyl)-4-[4-[4-[2-(5-pentyl-2-pyridinyl)ethyl]phenyl]phenyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate
• PubChem CID: 146725078
• Molecular Formula: C39H49NO5
• Molecular Weight: 611.82 g/mol
• Exact Mass: 611.36
• IUPAC Name: [2-(2-methylprop-2-enoyloxymethyl)-4-[4-[4-[2-(5-pentyl-2-pyridinyl)ethyl]phenyl]phenyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate
• SMILES: C=C(C)C(=O)OCC(CCc1ccc(-c2ccc(CCc3ccc(CCCCC)cn3)cc2)cc1)COC(=O)C(=C)C(C)(C)O
• InChI: InChI=1S/C39H49NO5/c1-7-8-9-10-32-18-24-36(40-25-32)23-17-31-15-21-35(22-16-31)34-19-13-30(14-20-34)11-12-33(26-44-37(41)28(2)3)27-45-38(42)29(4)39(5,6)43/h13-16,18-22,24-25,33,43H,2,4,7-12,17,23,26-27H2,1,3,5-6H3
• InChIKey: RGFAEPXNKDBRKM-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 85.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.82
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylprop-2-enoyloxymethyl)-4-[4-[4-[2-(5-pentyl-2-pyridinyl)ethyl]phenyl]phenyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate?

The IUPAC name of [2-(2-methylprop-2-enoyloxymethyl)-4-[4-[4-[2-(5-pentyl-2-pyridinyl)ethyl]phenyl]phenyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate (CID 146725078) is [2-(2-methylprop-2-enoyloxymethyl)-4-[4-[4-[2-(5-pentyl-2-pyridinyl)ethyl]phenyl]phenyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate.

What is the SMILES notation for [2-(2-methylprop-2-enoyloxymethyl)-4-[4-[4-[2-(5-pentyl-2-pyridinyl)ethyl]phenyl]phenyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate?

The canonical SMILES for [2-(2-methylprop-2-enoyloxymethyl)-4-[4-[4-[2-(5-pentyl-2-pyridinyl)ethyl]phenyl]phenyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate is C=C(C)C(=O)OCC(CCc1ccc(-c2ccc(CCc3ccc(CCCCC)cn3)cc2)cc1)COC(=O)C(=C)C(C)(C)O.

What is the InChIKey of [2-(2-methylprop-2-enoyloxymethyl)-4-[4-[4-[2-(5-pentyl-2-pyridinyl)ethyl]phenyl]phenyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate?

The InChIKey is RGFAEPXNKDBRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49NO5/c1-7-8-9-10-32-18-24-36(40-25-32)23-17-31-15-21-35(22-16-31)34-19-13-30(14-20-34)11-12-33(26-44-37(41)28(2)3)27-45-38(42)29(4)39(5,6)43/h13-16,18-22,24-25,33,43H,2,4,7-12,17,23,26-27H2,1,3,5-6H3.

What are the key properties of [2-(2-methylprop-2-enoyloxymethyl)-4-[4-[4-[2-(5-pentyl-2-pyridinyl)ethyl]phenyl]phenyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate?

[2-(2-methylprop-2-enoyloxymethyl)-4-[4-[4-[2-(5-pentyl-2-pyridinyl)ethyl]phenyl]phenyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate has a molecular weight of 611.82 g/mol, XLogP of 7.80, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-methylprop-2-enoyloxymethyl)-4-[4-[4-[2-(5-pentyl-2-pyridinyl)ethyl]phenyl]phenyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate is sourced from PubChem (CID 146725078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).