[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-2,6-di(prop-2-enoyloxy)-3-(trifluoromethyl)phenyl] 4-prop-2-enoyloxybenzoate

C35H23F3O10 — CID 118605761

About [4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-2,6-di(prop-2-enoyloxy)-3-(trifluoromethyl)phenyl] 4-prop-2-enoyloxybenzoate

[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-2,6-di(prop-2-enoyloxy)-3-(trifluoromethyl)phenyl] 4-prop-2-enoyloxybenzoate (PubChem CID 118605761) has the molecular formula C35H23F3O10 and a molecular weight of 660.55 g/mol. Its IUPAC name is [4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-2,6-di(prop-2-enoyloxy)-3-(trifluoromethyl)phenyl] 4-prop-2-enoyloxybenzoate.

Molecular Properties

• Compound Name: [4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-2,6-di(prop-2-enoyloxy)-3-(trifluoromethyl)phenyl] 4-prop-2-enoyloxybenzoate
• PubChem CID: 118605761
• Molecular Formula: C35H23F3O10
• Molecular Weight: 660.55 g/mol
• Exact Mass: 660.12
• IUPAC Name: [4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-2,6-di(prop-2-enoyloxy)-3-(trifluoromethyl)phenyl] 4-prop-2-enoyloxybenzoate
• SMILES: C=CC(=O)Oc1ccc(C(=O)Oc2c(OC(=O)C=C)cc(C#Cc3ccc(OC(=O)C(=C)C)cc3)c(C(F)(F)F)c2OC(=O)C=C)cc1
• InChI: InChI=1S/C35H23F3O10/c1-6-27(39)44-24-17-13-22(14-18-24)34(43)48-31-26(46-28(40)7-2)19-23(30(35(36,37)38)32(31)47-29(41)8-3)12-9-21-10-15-25(16-11-21)45-33(42)20(4)5/h6-8,10-11,13-19H,1-4H2,5H3
• InChIKey: QTUVESARAAOZGN-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 131.50 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.55
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-2,6-di(prop-2-enoyloxy)-3-(trifluoromethyl)phenyl] 4-prop-2-enoyloxybenzoate?

The IUPAC name of [4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-2,6-di(prop-2-enoyloxy)-3-(trifluoromethyl)phenyl] 4-prop-2-enoyloxybenzoate (CID 118605761) is [4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-2,6-di(prop-2-enoyloxy)-3-(trifluoromethyl)phenyl] 4-prop-2-enoyloxybenzoate.

What is the SMILES notation for [4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-2,6-di(prop-2-enoyloxy)-3-(trifluoromethyl)phenyl] 4-prop-2-enoyloxybenzoate?

The canonical SMILES for [4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-2,6-di(prop-2-enoyloxy)-3-(trifluoromethyl)phenyl] 4-prop-2-enoyloxybenzoate is C=CC(=O)Oc1ccc(C(=O)Oc2c(OC(=O)C=C)cc(C#Cc3ccc(OC(=O)C(=C)C)cc3)c(C(F)(F)F)c2OC(=O)C=C)cc1.

What is the InChIKey of [4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-2,6-di(prop-2-enoyloxy)-3-(trifluoromethyl)phenyl] 4-prop-2-enoyloxybenzoate?

The InChIKey is QTUVESARAAOZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H23F3O10/c1-6-27(39)44-24-17-13-22(14-18-24)34(43)48-31-26(46-28(40)7-2)19-23(30(35(36,37)38)32(31)47-29(41)8-3)12-9-21-10-15-25(16-11-21)45-33(42)20(4)5/h6-8,10-11,13-19H,1-4H2,5H3.

What are the key properties of [4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-2,6-di(prop-2-enoyloxy)-3-(trifluoromethyl)phenyl] 4-prop-2-enoyloxybenzoate?

[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-2,6-di(prop-2-enoyloxy)-3-(trifluoromethyl)phenyl] 4-prop-2-enoyloxybenzoate has a molecular weight of 660.55 g/mol, XLogP of 6.08, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-2,6-di(prop-2-enoyloxy)-3-(trifluoromethyl)phenyl] 4-prop-2-enoyloxybenzoate is sourced from PubChem (CID 118605761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).