4-[3,4-bis(3,4,5-trifluorophenyl)phenoxy]butyl prop-2-enoate

C25H18F6O3 — CID 59725302

IUPAC4-[3,4-bis(3,4,5-trifluorophenyl)phenoxy]butyl prop-2-enoate
SMILESC=CC(=O)OCCCCOc1ccc(-c2cc(F)c(F)c(F)c2)c(-c2cc(F)c(F)c(F)c2)c1
InChIInChI=1S/C25H18F6O3/c1-2-23(32)34-8-4-3-7-33-16-5-6-17(14-9-19(26)24(30)20(27)10-14)18(13-16)15-11-21(28)25(31)22(29)12-15/h2,5-6,9-13H,1,3-4,7-8H2
InChIKeyAVRRJSAWGPKKHE-UHFFFAOYSA-N
MW480.40 g/mol
LogP6.74
Rot. Bonds9

About 4-[3,4-bis(3,4,5-trifluorophenyl)phenoxy]butyl prop-2-enoate

4-[3,4-bis(3,4,5-trifluorophenyl)phenoxy]butyl prop-2-enoate (PubChem CID 59725302) has the molecular formula C25H18F6O3 and a molecular weight of 480.40 g/mol. Its IUPAC name is 4-[3,4-bis(3,4,5-trifluorophenyl)phenoxy]butyl prop-2-enoate.

Molecular Properties

Compound Name4-[3,4-bis(3,4,5-trifluorophenyl)phenoxy]butyl prop-2-enoate
PubChem CID59725302
Molecular FormulaC25H18F6O3
Molecular Weight480.40 g/mol
Exact Mass480.12
IUPAC Name4-[3,4-bis(3,4,5-trifluorophenyl)phenoxy]butyl prop-2-enoate
SMILESC=CC(=O)OCCCCOc1ccc(-c2cc(F)c(F)c(F)c2)c(-c2cc(F)c(F)c(F)c2)c1
InChIInChI=1S/C25H18F6O3/c1-2-23(32)34-8-4-3-7-33-16-5-6-17(14-9-19(26)24(30)20(27)10-14)18(13-16)15-11-21(28)25(31)22(29)12-15/h2,5-6,9-13H,1,3-4,7-8H2
InChIKeyAVRRJSAWGPKKHE-UHFFFAOYSA-N
XLogP6.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.40
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[4-[3-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 59768932
6-[4-[2,3-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 20586877
4-(3-fluoro-4-methylphenoxy)butyl prop-2-enoate
CID 59747405
6-[6-[2-fluoro-4-(6-prop-2-enylperoxyhexoxy)phenyl]naphthalen-2-yl]oxyhexyl prop-2-enoate
CID 54012328
6-(3-fluoro-4-formylphenoxy)hexyl prop-2-enoate
CID 174332719
6-[4-[2-fluoro-4-[2-[4-(4-prop-2-enoyloxybutoxy)phenyl]ethynyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 134215117
8-[4-(3,5-difluorophenyl)phenoxy]octyl prop-2-enoate
CID 134446776
6-[4-[4-(4-cyanophenyl)-2-fluorophenyl]phenoxy]hexyl prop-2-enoate
CID 122665030
3-[6-[2-fluoro-4-(3-prop-2-enylperoxypropoxy)phenyl]naphthalen-2-yl]oxypropyl prop-2-enoate
CID 54164163
3-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]phenoxy]propyl prop-2-enoate
CID 158971258
1,2,3-trifluoro-5-[2-fluoro-4-[9-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]nonoxy]phenyl]benzene
CID 59583290
4-(4-hydroxyphenoxy)butyl prop-2-enoate
CID 20566713

Frequently Asked Questions

What is the IUPAC name of 4-[3,4-bis(3,4,5-trifluorophenyl)phenoxy]butyl prop-2-enoate?
The IUPAC name of 4-[3,4-bis(3,4,5-trifluorophenyl)phenoxy]butyl prop-2-enoate (CID 59725302) is 4-[3,4-bis(3,4,5-trifluorophenyl)phenoxy]butyl prop-2-enoate.
What is the SMILES notation for 4-[3,4-bis(3,4,5-trifluorophenyl)phenoxy]butyl prop-2-enoate?
The canonical SMILES for 4-[3,4-bis(3,4,5-trifluorophenyl)phenoxy]butyl prop-2-enoate is C=CC(=O)OCCCCOc1ccc(-c2cc(F)c(F)c(F)c2)c(-c2cc(F)c(F)c(F)c2)c1.
What is the InChIKey of 4-[3,4-bis(3,4,5-trifluorophenyl)phenoxy]butyl prop-2-enoate?
The InChIKey is AVRRJSAWGPKKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F6O3/c1-2-23(32)34-8-4-3-7-33-16-5-6-17(14-9-19(26)24(30)20(27)10-14)18(13-16)15-11-21(28)25(31)22(29)12-15/h2,5-6,9-13H,1,3-4,7-8H2.
What are the key properties of 4-[3,4-bis(3,4,5-trifluorophenyl)phenoxy]butyl prop-2-enoate?
4-[3,4-bis(3,4,5-trifluorophenyl)phenoxy]butyl prop-2-enoate has a molecular weight of 480.40 g/mol, XLogP of 6.74, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,4-bis(3,4,5-trifluorophenyl)phenoxy]butyl prop-2-enoate is sourced from PubChem (CID 59725302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).