methyl 4-(cyclopropylmethoxy)-2-hydroxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate

C26H27F3O4 — CID 163207572

About methyl 4-(cyclopropylmethoxy)-2-hydroxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate

methyl 4-(cyclopropylmethoxy)-2-hydroxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate (PubChem CID 163207572) has the molecular formula C26H27F3O4 and a molecular weight of 460.49 g/mol. Its IUPAC name is methyl 4-(cyclopropylmethoxy)-2-hydroxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-(cyclopropylmethoxy)-2-hydroxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate
• PubChem CID: 163207572
• Molecular Formula: C26H27F3O4
• Molecular Weight: 460.49 g/mol
• Exact Mass: 460.19
• IUPAC Name: methyl 4-(cyclopropylmethoxy)-2-hydroxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate
• SMILES: COC(=O)c1c(/C=C/c2ccc(C(F)(F)F)cc2)cc(OCC2CC2)c(CC=C(C)C)c1O
• InChI: InChI=1S/C26H27F3O4/c1-16(2)4-13-21-22(33-15-18-5-6-18)14-19(23(24(21)30)25(31)32-3)10-7-17-8-11-20(12-9-17)26(27,28)29/h4,7-12,14,18,30H,5-6,13,15H2,1-3H3/b10-7+
• InChIKey: MOZMJVPWDKOCFT-JXMROGBWSA-N
• XLogP: 6.67
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.49
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-(cyclopropylmethoxy)-2-hydroxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate?

The IUPAC name of methyl 4-(cyclopropylmethoxy)-2-hydroxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate (CID 163207572) is methyl 4-(cyclopropylmethoxy)-2-hydroxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate.

What is the SMILES notation for methyl 4-(cyclopropylmethoxy)-2-hydroxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate?

The canonical SMILES for methyl 4-(cyclopropylmethoxy)-2-hydroxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate is COC(=O)c1c(/C=C/c2ccc(C(F)(F)F)cc2)cc(OCC2CC2)c(CC=C(C)C)c1O.

What is the InChIKey of methyl 4-(cyclopropylmethoxy)-2-hydroxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate?

The InChIKey is MOZMJVPWDKOCFT-JXMROGBWSA-N. The full InChI is InChI=1S/C26H27F3O4/c1-16(2)4-13-21-22(33-15-18-5-6-18)14-19(23(24(21)30)25(31)32-3)10-7-17-8-11-20(12-9-17)26(27,28)29/h4,7-12,14,18,30H,5-6,13,15H2,1-3H3/b10-7+.

What are the key properties of methyl 4-(cyclopropylmethoxy)-2-hydroxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate?

methyl 4-(cyclopropylmethoxy)-2-hydroxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate has a molecular weight of 460.49 g/mol, XLogP of 6.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(cyclopropylmethoxy)-2-hydroxy-3-(3-methylbut-2-enyl)-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzoate is sourced from PubChem (CID 163207572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).