[4-[difluoro-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenoxy]methyl]phenyl] prop-2-enoate

C20H16F6O4 — CID 172807411

IUPAC[4-[difluoro-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenoxy]methyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(C(F)(F)Oc2ccc(OCCCC(F)(F)F)cc2F)cc1
InChIInChI=1S/C20H16F6O4/c1-2-18(27)29-14-6-4-13(5-7-14)20(25,26)30-17-9-8-15(12-16(17)21)28-11-3-10-19(22,23)24/h2,4-9,12H,1,3,10-11H2
InChIKeyRRXPLURPNPLLIM-UHFFFAOYSA-N
MW434.33 g/mol
LogP5.77
Rot. Bonds9

About [4-[difluoro-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenoxy]methyl]phenyl] prop-2-enoate

[4-[difluoro-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenoxy]methyl]phenyl] prop-2-enoate (PubChem CID 172807411) has the molecular formula C20H16F6O4 and a molecular weight of 434.33 g/mol. Its IUPAC name is [4-[difluoro-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenoxy]methyl]phenyl] prop-2-enoate.

Molecular Properties

Compound Name[4-[difluoro-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenoxy]methyl]phenyl] prop-2-enoate
PubChem CID172807411
Molecular FormulaC20H16F6O4
Molecular Weight434.33 g/mol
Exact Mass434.10
IUPAC Name[4-[difluoro-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenoxy]methyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(C(F)(F)Oc2ccc(OCCCC(F)(F)F)cc2F)cc1
InChIInChI=1S/C20H16F6O4/c1-2-18(27)29-14-6-4-13(5-7-14)20(25,26)30-17-9-8-15(12-16(17)21)28-11-3-10-19(22,23)24/h2,4-9,12H,1,3,10-11H2
InChIKeyRRXPLURPNPLLIM-UHFFFAOYSA-N
XLogP5.77
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.33
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[difluoro-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenoxy]methyl]phenyl] prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[4-[difluoro-[2-fluoro-4-(6,6,6-trifluorohexoxy)phenoxy]methyl]phenyl]prop-2-enoic acid
CID 89400836
[4-[difluoro-[(7-pentoxy-9H-fluoren-2-yl)oxy]methyl]-2-fluorophenyl] prop-2-enoate
CID 23527506
[4-[[4-[difluoro-(4-prop-2-enoyloxyphenyl)methoxy]-3-methylphenoxy]-difluoromethyl]phenyl] prop-2-enoate;ethane
CID 123400778
[4-[[5-[difluoro-(4-prop-2-enoyloxyphenyl)methoxy]naphthalen-1-yl]oxy-difluoromethyl]phenyl] prop-2-enoate;ethane
CID 123693959
(2-prop-2-enoyloxyphenyl) 4-(4,4,4-trifluorobutoxy)benzoate
CID 175043297
4-(3-fluoro-4-methylphenoxy)butyl prop-2-enoate
CID 59747405
[4-(3-fluoro-4-prop-2-enoyloxyphenyl)phenyl] prop-2-enoate
CID 67892187
[4-(3-fluoro-4-methoxyphenyl)phenyl] prop-2-enoate
CID 126551737
[4-[4-(3-fluoro-4-methoxyphenyl)phenyl]phenyl] prop-2-enoate
CID 135163056
1-chloro-2-fluoro-4-(4,4,4-trifluorobutoxy)benzene
CID 82727729
[4-[[6-[difluoro-[4-(prop-2-enoyloxymethyl)phenyl]methoxy]naphthalen-2-yl]oxy-difluoromethyl]phenyl]methyl prop-2-enoate;ethane
CID 123420618
[3-fluoro-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 89154465

Frequently Asked Questions

What is the IUPAC name of [4-[difluoro-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenoxy]methyl]phenyl] prop-2-enoate?
The IUPAC name of [4-[difluoro-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenoxy]methyl]phenyl] prop-2-enoate (CID 172807411) is [4-[difluoro-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenoxy]methyl]phenyl] prop-2-enoate.
What is the SMILES notation for [4-[difluoro-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenoxy]methyl]phenyl] prop-2-enoate?
The canonical SMILES for [4-[difluoro-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenoxy]methyl]phenyl] prop-2-enoate is C=CC(=O)Oc1ccc(C(F)(F)Oc2ccc(OCCCC(F)(F)F)cc2F)cc1.
What is the InChIKey of [4-[difluoro-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenoxy]methyl]phenyl] prop-2-enoate?
The InChIKey is RRXPLURPNPLLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F6O4/c1-2-18(27)29-14-6-4-13(5-7-14)20(25,26)30-17-9-8-15(12-16(17)21)28-11-3-10-19(22,23)24/h2,4-9,12H,1,3,10-11H2.
What are the key properties of [4-[difluoro-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenoxy]methyl]phenyl] prop-2-enoate?
[4-[difluoro-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenoxy]methyl]phenyl] prop-2-enoate has a molecular weight of 434.33 g/mol, XLogP of 5.77, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[difluoro-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenoxy]methyl]phenyl] prop-2-enoate is sourced from PubChem (CID 172807411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).