[4-[3-[8-(2-methylprop-2-enoyloxy)octoxy]-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)benzoate

C32H37NO7 — CID 123840848

About [4-[3-[8-(2-methylprop-2-enoyloxy)octoxy]-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)benzoate

[4-[3-[8-(2-methylprop-2-enoyloxy)octoxy]-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)benzoate (PubChem CID 123840848) has the molecular formula C32H37NO7 and a molecular weight of 547.65 g/mol. Its IUPAC name is [4-[3-[8-(2-methylprop-2-enoyloxy)octoxy]-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)benzoate.

Molecular Properties

• Compound Name: [4-[3-[8-(2-methylprop-2-enoyloxy)octoxy]-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)benzoate
• PubChem CID: 123840848
• Molecular Formula: C32H37NO7
• Molecular Weight: 547.65 g/mol
• Exact Mass: 547.26
• IUPAC Name: [4-[3-[8-(2-methylprop-2-enoyloxy)octoxy]-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)benzoate
• SMILES: C=C(C)C(=O)OCCCCCCCCOC(=O)C=Cc1ccc(OC(=O)c2ccc(OCCCC#N)cc2)cc1
• InChI: InChI=1S/C32H37NO7/c1-25(2)31(35)39-24-9-6-4-3-5-8-23-38-30(34)20-13-26-11-16-29(17-12-26)40-32(36)27-14-18-28(19-15-27)37-22-10-7-21-33/h11-20H,1,3-10,22-24H2,2H3
• InChIKey: DJPHLBUFVDDNTR-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 111.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.65
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[3-[8-(2-methylprop-2-enoyloxy)octoxy]-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)benzoate?

The IUPAC name of [4-[3-[8-(2-methylprop-2-enoyloxy)octoxy]-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)benzoate (CID 123840848) is [4-[3-[8-(2-methylprop-2-enoyloxy)octoxy]-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)benzoate.

What is the SMILES notation for [4-[3-[8-(2-methylprop-2-enoyloxy)octoxy]-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)benzoate?

The canonical SMILES for [4-[3-[8-(2-methylprop-2-enoyloxy)octoxy]-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)benzoate is C=C(C)C(=O)OCCCCCCCCOC(=O)C=Cc1ccc(OC(=O)c2ccc(OCCCC#N)cc2)cc1.

What is the InChIKey of [4-[3-[8-(2-methylprop-2-enoyloxy)octoxy]-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)benzoate?

The InChIKey is DJPHLBUFVDDNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37NO7/c1-25(2)31(35)39-24-9-6-4-3-5-8-23-38-30(34)20-13-26-11-16-29(17-12-26)40-32(36)27-14-18-28(19-15-27)37-22-10-7-21-33/h11-20H,1,3-10,22-24H2,2H3.

What are the key properties of [4-[3-[8-(2-methylprop-2-enoyloxy)octoxy]-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)benzoate?

[4-[3-[8-(2-methylprop-2-enoyloxy)octoxy]-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)benzoate has a molecular weight of 547.65 g/mol, XLogP of 6.60, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[8-(2-methylprop-2-enoyloxy)octoxy]-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)benzoate is sourced from PubChem (CID 123840848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).