[3-[[3-ethyl-4-[3-methyl-4-(4-propylphenyl)phenyl]phenyl]methyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]pentyl] 3-hydroxy-2-methylpropanoate

C38H48O6 — CID 139525438

About [3-[[3-ethyl-4-[3-methyl-4-(4-propylphenyl)phenyl]phenyl]methyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]pentyl] 3-hydroxy-2-methylpropanoate

[3-[[3-ethyl-4-[3-methyl-4-(4-propylphenyl)phenyl]phenyl]methyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]pentyl] 3-hydroxy-2-methylpropanoate (PubChem CID 139525438) has the molecular formula C38H48O6 and a molecular weight of 600.80 g/mol. Its IUPAC name is [3-[[3-ethyl-4-[3-methyl-4-(4-propylphenyl)phenyl]phenyl]methyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]pentyl] 3-hydroxy-2-methylpropanoate.

Molecular Properties

• Compound Name: [3-[[3-ethyl-4-[3-methyl-4-(4-propylphenyl)phenyl]phenyl]methyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]pentyl] 3-hydroxy-2-methylpropanoate
• PubChem CID: 139525438
• Molecular Formula: C38H48O6
• Molecular Weight: 600.80 g/mol
• Exact Mass: 600.35
• IUPAC Name: [3-[[3-ethyl-4-[3-methyl-4-(4-propylphenyl)phenyl]phenyl]methyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]pentyl] 3-hydroxy-2-methylpropanoate
• SMILES: C=C(CO)C(=O)OCCC(CCOC(=O)C(C)CO)Cc1ccc(-c2ccc(-c3ccc(CCC)cc3)c(C)c2)c(CC)c1
• InChI: InChI=1S/C38H48O6/c1-6-8-29-9-12-33(13-10-29)35-16-14-34(21-26(35)3)36-15-11-31(23-32(36)7-2)22-30(17-19-43-37(41)27(4)24-39)18-20-44-38(42)28(5)25-40/h9-16,21,23,28,30,39-40H,4,6-8,17-20,22,24-25H2,1-3,5H3
• InChIKey: NTJKBUPHXZYPHK-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.80
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[3-ethyl-4-[3-methyl-4-(4-propylphenyl)phenyl]phenyl]methyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]pentyl] 3-hydroxy-2-methylpropanoate?

The IUPAC name of [3-[[3-ethyl-4-[3-methyl-4-(4-propylphenyl)phenyl]phenyl]methyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]pentyl] 3-hydroxy-2-methylpropanoate (CID 139525438) is [3-[[3-ethyl-4-[3-methyl-4-(4-propylphenyl)phenyl]phenyl]methyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]pentyl] 3-hydroxy-2-methylpropanoate.

What is the SMILES notation for [3-[[3-ethyl-4-[3-methyl-4-(4-propylphenyl)phenyl]phenyl]methyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]pentyl] 3-hydroxy-2-methylpropanoate?

The canonical SMILES for [3-[[3-ethyl-4-[3-methyl-4-(4-propylphenyl)phenyl]phenyl]methyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]pentyl] 3-hydroxy-2-methylpropanoate is C=C(CO)C(=O)OCCC(CCOC(=O)C(C)CO)Cc1ccc(-c2ccc(-c3ccc(CCC)cc3)c(C)c2)c(CC)c1.

What is the InChIKey of [3-[[3-ethyl-4-[3-methyl-4-(4-propylphenyl)phenyl]phenyl]methyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]pentyl] 3-hydroxy-2-methylpropanoate?

The InChIKey is NTJKBUPHXZYPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48O6/c1-6-8-29-9-12-33(13-10-29)35-16-14-34(21-26(35)3)36-15-11-31(23-32(36)7-2)22-30(17-19-43-37(41)27(4)24-39)18-20-44-38(42)28(5)25-40/h9-16,21,23,28,30,39-40H,4,6-8,17-20,22,24-25H2,1-3,5H3.

What are the key properties of [3-[[3-ethyl-4-[3-methyl-4-(4-propylphenyl)phenyl]phenyl]methyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]pentyl] 3-hydroxy-2-methylpropanoate?

[3-[[3-ethyl-4-[3-methyl-4-(4-propylphenyl)phenyl]phenyl]methyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]pentyl] 3-hydroxy-2-methylpropanoate has a molecular weight of 600.80 g/mol, XLogP of 7.05, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[3-ethyl-4-[3-methyl-4-(4-propylphenyl)phenyl]phenyl]methyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]pentyl] 3-hydroxy-2-methylpropanoate is sourced from PubChem (CID 139525438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).