[2-methyl-5-prop-2-enylidene-7-[4-(trifluoromethyl)benzoyl]oxy-2,3-dihydro-1,4-benzodioxocin-6-ylidene]methyl 4-(trifluoromethyl)benzoate

C31H22F6O6 — CID 123445592

IUPAC[2-methyl-5-prop-2-enylidene-7-[4-(trifluoromethyl)benzoyl]oxy-2,3-dihydro-1,4-benzodioxocin-6-ylidene]methyl 4-(trifluoromethyl)benzoate
SMILESC=CC=C1OCC(C)Oc2cccc(OC(=O)c3ccc(C(F)(F)F)cc3)c2C1=COC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C31H22F6O6/c1-3-5-24-23(17-41-28(38)19-8-12-21(13-9-19)30(32,33)34)27-25(42-18(2)16-40-24)6-4-7-26(27)43-29(39)20-10-14-22(15-11-20)31(35,36)37/h3-15,17-18H,1,16H2,2H3
InChIKeyRIFREADIOVQYFA-UHFFFAOYSA-N
MW604.50 g/mol
LogP8.01
Rot. Bonds5

About [2-methyl-5-prop-2-enylidene-7-[4-(trifluoromethyl)benzoyl]oxy-2,3-dihydro-1,4-benzodioxocin-6-ylidene]methyl 4-(trifluoromethyl)benzoate

[2-methyl-5-prop-2-enylidene-7-[4-(trifluoromethyl)benzoyl]oxy-2,3-dihydro-1,4-benzodioxocin-6-ylidene]methyl 4-(trifluoromethyl)benzoate (PubChem CID 123445592) has the molecular formula C31H22F6O6 and a molecular weight of 604.50 g/mol. Its IUPAC name is [2-methyl-5-prop-2-enylidene-7-[4-(trifluoromethyl)benzoyl]oxy-2,3-dihydro-1,4-benzodioxocin-6-ylidene]methyl 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[2-methyl-5-prop-2-enylidene-7-[4-(trifluoromethyl)benzoyl]oxy-2,3-dihydro-1,4-benzodioxocin-6-ylidene]methyl 4-(trifluoromethyl)benzoate
PubChem CID123445592
Molecular FormulaC31H22F6O6
Molecular Weight604.50 g/mol
Exact Mass604.13
IUPAC Name[2-methyl-5-prop-2-enylidene-7-[4-(trifluoromethyl)benzoyl]oxy-2,3-dihydro-1,4-benzodioxocin-6-ylidene]methyl 4-(trifluoromethyl)benzoate
SMILESC=CC=C1OCC(C)Oc2cccc(OC(=O)c3ccc(C(F)(F)F)cc3)c2C1=COC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C31H22F6O6/c1-3-5-24-23(17-41-28(38)19-8-12-21(13-9-19)30(32,33)34)27-25(42-18(2)16-40-24)6-4-7-26(27)43-29(39)20-10-14-22(15-11-20)31(35,36)37/h3-15,17-18H,1,16H2,2H3
InChIKeyRIFREADIOVQYFA-UHFFFAOYSA-N
XLogP8.01
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.50
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-methyl-5-prop-2-enylidene-7-[4-(trifluoromethyl)benzoyl]oxy-2,3-dihydro-1,4-benzodioxocin-6-ylidene]methyl 4-(trifluoromethyl)benzoate with MolForge

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Related Compounds

[4-[[16-[4-(4-methoxybenzoyl)oxybenzoyl]oxy-10-methyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-3-yl]oxycarbonyl]phenyl] 4-methoxybenzoate
CID 123601793
[4-[[(10R)-16-[4-(4-methoxybenzoyl)oxybenzoyl]oxy-10-methyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-3-yl]oxycarbonyl]phenyl] 4-methoxybenzoate
CID 89117977
[(10S)-16-(4-hexoxybenzoyl)oxy-10-methyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-3-yl] 4-hexoxybenzoate
CID 89117942
(2,3-dichlorophenyl) 4-(trifluoromethyl)benzoate
CID 91726267
(2-propan-2-yloxyphenyl) 4-(trifluoromethyl)benzoate
CID 599426
1-[5-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-3-yl]but-3-en-2-one
CID 147127027
cyclopentyl 4-(trifluoromethyl)benzoate
CID 599230
[4-(trifluoromethyl)phenyl]methyl 4-tert-butylbenzoate
CID 2743784
(2,3-dimethylphenyl) 4-tert-butylbenzoate
CID 4927352
(4-acetylphenyl) 4-(trifluoromethyl)benzoate
CID 71484812
(4-methoxyphenyl) 4-(trifluoromethyl)benzoate
CID 532480
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CID 58289310

Frequently Asked Questions

What is the IUPAC name of [2-methyl-5-prop-2-enylidene-7-[4-(trifluoromethyl)benzoyl]oxy-2,3-dihydro-1,4-benzodioxocin-6-ylidene]methyl 4-(trifluoromethyl)benzoate?
The IUPAC name of [2-methyl-5-prop-2-enylidene-7-[4-(trifluoromethyl)benzoyl]oxy-2,3-dihydro-1,4-benzodioxocin-6-ylidene]methyl 4-(trifluoromethyl)benzoate (CID 123445592) is [2-methyl-5-prop-2-enylidene-7-[4-(trifluoromethyl)benzoyl]oxy-2,3-dihydro-1,4-benzodioxocin-6-ylidene]methyl 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [2-methyl-5-prop-2-enylidene-7-[4-(trifluoromethyl)benzoyl]oxy-2,3-dihydro-1,4-benzodioxocin-6-ylidene]methyl 4-(trifluoromethyl)benzoate?
The canonical SMILES for [2-methyl-5-prop-2-enylidene-7-[4-(trifluoromethyl)benzoyl]oxy-2,3-dihydro-1,4-benzodioxocin-6-ylidene]methyl 4-(trifluoromethyl)benzoate is C=CC=C1OCC(C)Oc2cccc(OC(=O)c3ccc(C(F)(F)F)cc3)c2C1=COC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [2-methyl-5-prop-2-enylidene-7-[4-(trifluoromethyl)benzoyl]oxy-2,3-dihydro-1,4-benzodioxocin-6-ylidene]methyl 4-(trifluoromethyl)benzoate?
The InChIKey is RIFREADIOVQYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F6O6/c1-3-5-24-23(17-41-28(38)19-8-12-21(13-9-19)30(32,33)34)27-25(42-18(2)16-40-24)6-4-7-26(27)43-29(39)20-10-14-22(15-11-20)31(35,36)37/h3-15,17-18H,1,16H2,2H3.
What are the key properties of [2-methyl-5-prop-2-enylidene-7-[4-(trifluoromethyl)benzoyl]oxy-2,3-dihydro-1,4-benzodioxocin-6-ylidene]methyl 4-(trifluoromethyl)benzoate?
[2-methyl-5-prop-2-enylidene-7-[4-(trifluoromethyl)benzoyl]oxy-2,3-dihydro-1,4-benzodioxocin-6-ylidene]methyl 4-(trifluoromethyl)benzoate has a molecular weight of 604.50 g/mol, XLogP of 8.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-5-prop-2-enylidene-7-[4-(trifluoromethyl)benzoyl]oxy-2,3-dihydro-1,4-benzodioxocin-6-ylidene]methyl 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 123445592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).