3-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3,2-dioxaborinan-5-yl]-3,5-difluorophenoxy]propyl prop-2-enoate

C28H20BF9O6 — CID 162582027

IUPAC3-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3,2-dioxaborinan-5-yl]-3,5-difluorophenoxy]propyl prop-2-enoate
SMILESC=CC(=O)OCCCOc1cc(F)c(C2COB(c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)OC2)c(F)c1
InChIInChI=1S/C28H20BF9O6/c1-2-24(39)41-5-3-4-40-16-8-18(30)25(19(31)9-16)14-12-42-29(43-13-14)15-6-20(32)26(21(33)7-15)28(37,38)44-17-10-22(34)27(36)23(35)11-17/h2,6-11,14H,1,3-5,12-13H2
InChIKeyATVUGUOCLFPIOW-UHFFFAOYSA-N
MW634.26 g/mol
LogP5.81
Rot. Bonds11

About 3-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3,2-dioxaborinan-5-yl]-3,5-difluorophenoxy]propyl prop-2-enoate

3-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3,2-dioxaborinan-5-yl]-3,5-difluorophenoxy]propyl prop-2-enoate (PubChem CID 162582027) has the molecular formula C28H20BF9O6 and a molecular weight of 634.26 g/mol. Its IUPAC name is 3-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3,2-dioxaborinan-5-yl]-3,5-difluorophenoxy]propyl prop-2-enoate.

Molecular Properties

Compound Name3-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3,2-dioxaborinan-5-yl]-3,5-difluorophenoxy]propyl prop-2-enoate
PubChem CID162582027
Molecular FormulaC28H20BF9O6
Molecular Weight634.26 g/mol
Exact Mass634.12
IUPAC Name3-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3,2-dioxaborinan-5-yl]-3,5-difluorophenoxy]propyl prop-2-enoate
SMILESC=CC(=O)OCCCOc1cc(F)c(C2COB(c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)OC2)c(F)c1
InChIInChI=1S/C28H20BF9O6/c1-2-24(39)41-5-3-4-40-16-8-18(30)25(19(31)9-16)14-12-42-29(43-13-14)15-6-20(32)26(21(33)7-15)28(37,38)44-17-10-22(34)27(36)23(35)11-17/h2,6-11,14H,1,3-5,12-13H2
InChIKeyATVUGUOCLFPIOW-UHFFFAOYSA-N
XLogP5.81
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.26
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-[4-[[3,5-difluoro-4-(6-prop-2-enoyloxyhexyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]hexyl prop-2-enoate
CID 89253371
4-(3-fluoro-4-methylphenoxy)butyl prop-2-enoate
CID 59747405
5-[4-[[2,6-difluoro-4-(5-prop-2-enoyloxypentyl)phenyl]-difluoromethoxy]phenyl]pentyl prop-2-enoate
CID 89283497
4-[2-[5-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluoro-6-methylcyclohexa-1,3-dien-1-yl]-2-(4-prop-2-enoyloxybutoxy)phenyl]-4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenoxy]butyl prop-2-enoate
CID 162552445
4-[3,4-bis(3,4,5-trifluorophenyl)phenoxy]butyl prop-2-enoate
CID 59725302
[3,5-difluoro-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 158984686
1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3,3,4,4-tetramethylborolane
CID 59330230
3-[3-methyl-4-(3-prop-2-enoyloxypropoxy)phenoxy]propyl prop-2-enoate
CID 67394118
6-[3-fluoro-4-[3-[4-[3-[2-fluoro-4-(6-prop-2-enoyloxyhexoxy)phenyl]propoxy]-2,3-bis(trifluoromethyl)phenoxy]propyl]phenoxy]hexyl prop-2-enoate
CID 58776316
6-(3-fluoro-4-formylphenoxy)hexyl prop-2-enoate
CID 174332719
[3,5-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 159737223
5-[4-(4-cyclopentylcyclohexyl)cyclohexyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
CID 118283125

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3,2-dioxaborinan-5-yl]-3,5-difluorophenoxy]propyl prop-2-enoate?
The IUPAC name of 3-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3,2-dioxaborinan-5-yl]-3,5-difluorophenoxy]propyl prop-2-enoate (CID 162582027) is 3-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3,2-dioxaborinan-5-yl]-3,5-difluorophenoxy]propyl prop-2-enoate.
What is the SMILES notation for 3-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3,2-dioxaborinan-5-yl]-3,5-difluorophenoxy]propyl prop-2-enoate?
The canonical SMILES for 3-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3,2-dioxaborinan-5-yl]-3,5-difluorophenoxy]propyl prop-2-enoate is C=CC(=O)OCCCOc1cc(F)c(C2COB(c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)OC2)c(F)c1.
What is the InChIKey of 3-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3,2-dioxaborinan-5-yl]-3,5-difluorophenoxy]propyl prop-2-enoate?
The InChIKey is ATVUGUOCLFPIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20BF9O6/c1-2-24(39)41-5-3-4-40-16-8-18(30)25(19(31)9-16)14-12-42-29(43-13-14)15-6-20(32)26(21(33)7-15)28(37,38)44-17-10-22(34)27(36)23(35)11-17/h2,6-11,14H,1,3-5,12-13H2.
What are the key properties of 3-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3,2-dioxaborinan-5-yl]-3,5-difluorophenoxy]propyl prop-2-enoate?
3-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3,2-dioxaborinan-5-yl]-3,5-difluorophenoxy]propyl prop-2-enoate has a molecular weight of 634.26 g/mol, XLogP of 5.81, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3,2-dioxaborinan-5-yl]-3,5-difluorophenoxy]propyl prop-2-enoate is sourced from PubChem (CID 162582027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).