[1-[2,3-dihexoxy-4-[(E)-3-oxo-3-[4-[(E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoyl]oxyphenoxy]prop-1-enyl]phenyl]-4-hydroxybutyl] 2-methylbutanoate

C63H94O12 — CID 58764566

About [1-[2,3-dihexoxy-4-[(E)-3-oxo-3-[4-[(E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoyl]oxyphenoxy]prop-1-enyl]phenyl]-4-hydroxybutyl] 2-methylbutanoate

[1-[2,3-dihexoxy-4-[(E)-3-oxo-3-[4-[(E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoyl]oxyphenoxy]prop-1-enyl]phenyl]-4-hydroxybutyl] 2-methylbutanoate (PubChem CID 58764566) has the molecular formula C63H94O12 and a molecular weight of 1043.43 g/mol. Its IUPAC name is [1-[2,3-dihexoxy-4-[(E)-3-oxo-3-[4-[(E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoyl]oxyphenoxy]prop-1-enyl]phenyl]-4-hydroxybutyl] 2-methylbutanoate.

Molecular Properties

• Compound Name: [1-[2,3-dihexoxy-4-[(E)-3-oxo-3-[4-[(E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoyl]oxyphenoxy]prop-1-enyl]phenyl]-4-hydroxybutyl] 2-methylbutanoate
• PubChem CID: 58764566
• Molecular Formula: C63H94O12
• Molecular Weight: 1043.43 g/mol
• Exact Mass: 1042.67
• IUPAC Name: [1-[2,3-dihexoxy-4-[(E)-3-oxo-3-[4-[(E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoyl]oxyphenoxy]prop-1-enyl]phenyl]-4-hydroxybutyl] 2-methylbutanoate
• SMILES: CCCCCCOc1ccc(/C=C/C(=O)Oc2ccc(OC(=O)/C=C/c3ccc(C(CCCO)OC(=O)C(C)CC)c(OCCCCCC)c3OCCCCCC)cc2)c(OCCCCCC)c1OCCCCCC
• InChI: InChI=1S/C63H94O12/c1-8-14-19-24-44-68-56-40-32-51(60(70-46-26-21-16-10-3)62(56)72-48-28-23-18-12-5)34-42-58(66)74-53-37-35-52(36-38-53)73-57(65)41-33-50-31-39-54(55(30-29-43-64)75-63(67)49(7)13-6)61(71-47-27-22-17-11-4)59(50)69-45-25-20-15-9-2/h31-42,49,55,64H,8-30,43-48H2,1-7H3/b41-33+,42-34+
• InChIKey: RNWAERDGSVUESJ-CACZWXESSA-N
• XLogP: 16.12
• TPSA: 145.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 43
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1043.43
LogP ≤ 5	16.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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 [1-[2,3-dihexoxy-4-[(E)-3-oxo-3-[4-[(E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoyl]oxyphenoxy]prop-1-enyl]phenyl]-4-hydroxybutyl] 2-methylbutanoate?

The IUPAC name of [1-[2,3-dihexoxy-4-[(E)-3-oxo-3-[4-[(E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoyl]oxyphenoxy]prop-1-enyl]phenyl]-4-hydroxybutyl] 2-methylbutanoate (CID 58764566) is [1-[2,3-dihexoxy-4-[(E)-3-oxo-3-[4-[(E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoyl]oxyphenoxy]prop-1-enyl]phenyl]-4-hydroxybutyl] 2-methylbutanoate.

What is the SMILES notation for [1-[2,3-dihexoxy-4-[(E)-3-oxo-3-[4-[(E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoyl]oxyphenoxy]prop-1-enyl]phenyl]-4-hydroxybutyl] 2-methylbutanoate?

The canonical SMILES for [1-[2,3-dihexoxy-4-[(E)-3-oxo-3-[4-[(E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoyl]oxyphenoxy]prop-1-enyl]phenyl]-4-hydroxybutyl] 2-methylbutanoate is CCCCCCOc1ccc(/C=C/C(=O)Oc2ccc(OC(=O)/C=C/c3ccc(C(CCCO)OC(=O)C(C)CC)c(OCCCCCC)c3OCCCCCC)cc2)c(OCCCCCC)c1OCCCCCC.

What is the InChIKey of [1-[2,3-dihexoxy-4-[(E)-3-oxo-3-[4-[(E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoyl]oxyphenoxy]prop-1-enyl]phenyl]-4-hydroxybutyl] 2-methylbutanoate?

The InChIKey is RNWAERDGSVUESJ-CACZWXESSA-N. The full InChI is InChI=1S/C63H94O12/c1-8-14-19-24-44-68-56-40-32-51(60(70-46-26-21-16-10-3)62(56)72-48-28-23-18-12-5)34-42-58(66)74-53-37-35-52(36-38-53)73-57(65)41-33-50-31-39-54(55(30-29-43-64)75-63(67)49(7)13-6)61(71-47-27-22-17-11-4)59(50)69-45-25-20-15-9-2/h31-42,49,55,64H,8-30,43-48H2,1-7H3/b41-33+,42-34+.

What are the key properties of [1-[2,3-dihexoxy-4-[(E)-3-oxo-3-[4-[(E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoyl]oxyphenoxy]prop-1-enyl]phenyl]-4-hydroxybutyl] 2-methylbutanoate?

[1-[2,3-dihexoxy-4-[(E)-3-oxo-3-[4-[(E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoyl]oxyphenoxy]prop-1-enyl]phenyl]-4-hydroxybutyl] 2-methylbutanoate has a molecular weight of 1043.43 g/mol, XLogP of 16.12, 43 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2,3-dihexoxy-4-[(E)-3-oxo-3-[4-[(E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoyl]oxyphenoxy]prop-1-enyl]phenyl]-4-hydroxybutyl] 2-methylbutanoate is sourced from PubChem (CID 58764566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).