[2-[[4-[2-[4-[4-(3-ethyl-4-pentylphenyl)-3-methylphenyl]phenyl]ethyl]phenyl]methyl]-3-formyloxypropyl] 2-methylprop-2-enoate

C43H50O4 — CID 145411680

About [2-[[4-[2-[4-[4-(3-ethyl-4-pentylphenyl)-3-methylphenyl]phenyl]ethyl]phenyl]methyl]-3-formyloxypropyl] 2-methylprop-2-enoate

[2-[[4-[2-[4-[4-(3-ethyl-4-pentylphenyl)-3-methylphenyl]phenyl]ethyl]phenyl]methyl]-3-formyloxypropyl] 2-methylprop-2-enoate (PubChem CID 145411680) has the molecular formula C43H50O4 and a molecular weight of 630.87 g/mol. Its IUPAC name is [2-[[4-[2-[4-[4-(3-ethyl-4-pentylphenyl)-3-methylphenyl]phenyl]ethyl]phenyl]methyl]-3-formyloxypropyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [2-[[4-[2-[4-[4-(3-ethyl-4-pentylphenyl)-3-methylphenyl]phenyl]ethyl]phenyl]methyl]-3-formyloxypropyl] 2-methylprop-2-enoate
• PubChem CID: 145411680
• Molecular Formula: C43H50O4
• Molecular Weight: 630.87 g/mol
• Exact Mass: 630.37
• IUPAC Name: [2-[[4-[2-[4-[4-(3-ethyl-4-pentylphenyl)-3-methylphenyl]phenyl]ethyl]phenyl]methyl]-3-formyloxypropyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCC(COC=O)Cc1ccc(CCc2ccc(-c3ccc(-c4ccc(CCCCC)c(CC)c4)c(C)c3)cc2)cc1
• InChI: InChI=1S/C43H50O4/c1-6-8-9-10-38-21-22-41(27-37(38)7-2)42-24-23-40(25-32(42)5)39-19-17-34(18-20-39)12-11-33-13-15-35(16-14-33)26-36(28-46-30-44)29-47-43(45)31(3)4/h13-25,27,30,36H,3,6-12,26,28-29H2,1-2,4-5H3
• InChIKey: CUQZIWZYBAYYME-UHFFFAOYSA-N
• XLogP: 9.86
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.87
LogP ≤ 5	9.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[[4-[2-[4-[4-(3-ethyl-4-pentylphenyl)-3-methylphenyl]phenyl]ethyl]phenyl]methyl]-3-formyloxypropyl] 2-methylprop-2-enoate?

The IUPAC name of [2-[[4-[2-[4-[4-(3-ethyl-4-pentylphenyl)-3-methylphenyl]phenyl]ethyl]phenyl]methyl]-3-formyloxypropyl] 2-methylprop-2-enoate (CID 145411680) is [2-[[4-[2-[4-[4-(3-ethyl-4-pentylphenyl)-3-methylphenyl]phenyl]ethyl]phenyl]methyl]-3-formyloxypropyl] 2-methylprop-2-enoate.

What is the SMILES notation for [2-[[4-[2-[4-[4-(3-ethyl-4-pentylphenyl)-3-methylphenyl]phenyl]ethyl]phenyl]methyl]-3-formyloxypropyl] 2-methylprop-2-enoate?

The canonical SMILES for [2-[[4-[2-[4-[4-(3-ethyl-4-pentylphenyl)-3-methylphenyl]phenyl]ethyl]phenyl]methyl]-3-formyloxypropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(COC=O)Cc1ccc(CCc2ccc(-c3ccc(-c4ccc(CCCCC)c(CC)c4)c(C)c3)cc2)cc1.

What is the InChIKey of [2-[[4-[2-[4-[4-(3-ethyl-4-pentylphenyl)-3-methylphenyl]phenyl]ethyl]phenyl]methyl]-3-formyloxypropyl] 2-methylprop-2-enoate?

The InChIKey is CUQZIWZYBAYYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50O4/c1-6-8-9-10-38-21-22-41(27-37(38)7-2)42-24-23-40(25-32(42)5)39-19-17-34(18-20-39)12-11-33-13-15-35(16-14-33)26-36(28-46-30-44)29-47-43(45)31(3)4/h13-25,27,30,36H,3,6-12,26,28-29H2,1-2,4-5H3.

What are the key properties of [2-[[4-[2-[4-[4-(3-ethyl-4-pentylphenyl)-3-methylphenyl]phenyl]ethyl]phenyl]methyl]-3-formyloxypropyl] 2-methylprop-2-enoate?

[2-[[4-[2-[4-[4-(3-ethyl-4-pentylphenyl)-3-methylphenyl]phenyl]ethyl]phenyl]methyl]-3-formyloxypropyl] 2-methylprop-2-enoate has a molecular weight of 630.87 g/mol, XLogP of 9.86, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-[2-[4-[4-(3-ethyl-4-pentylphenyl)-3-methylphenyl]phenyl]ethyl]phenyl]methyl]-3-formyloxypropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 145411680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).