[5,7-difluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-but-3-enylbenzoate

C23H17F5O3 — CID 139856179

IUPAC[5,7-difluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-but-3-enylbenzoate
SMILESC=CCCc1ccc(C(=O)Oc2ccc3c(F)c(OCC(F)(F)F)c(F)cc3c2)cc1
InChIInChI=1S/C23H17F5O3/c1-2-3-4-14-5-7-15(8-6-14)22(29)31-17-9-10-18-16(11-17)12-19(24)21(20(18)25)30-13-23(26,27)28/h2,5-12H,1,3-4,13H2
InChIKeyKPZODLLMSPKUJM-UHFFFAOYSA-N
MW436.38 g/mol
LogP6.40
Rot. Bonds7

About [5,7-difluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-but-3-enylbenzoate

[5,7-difluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-but-3-enylbenzoate (PubChem CID 139856179) has the molecular formula C23H17F5O3 and a molecular weight of 436.38 g/mol. Its IUPAC name is [5,7-difluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-but-3-enylbenzoate.

Molecular Properties

Compound Name[5,7-difluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-but-3-enylbenzoate
PubChem CID139856179
Molecular FormulaC23H17F5O3
Molecular Weight436.38 g/mol
Exact Mass436.11
IUPAC Name[5,7-difluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-but-3-enylbenzoate
SMILESC=CCCc1ccc(C(=O)Oc2ccc3c(F)c(OCC(F)(F)F)c(F)cc3c2)cc1
InChIInChI=1S/C23H17F5O3/c1-2-3-4-14-5-7-15(8-6-14)22(29)31-17-9-10-18-16(11-17)12-19(24)21(20(18)25)30-13-23(26,27)28/h2,5-12H,1,3-4,13H2
InChIKeyKPZODLLMSPKUJM-UHFFFAOYSA-N
XLogP6.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.38
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [5,7-difluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-but-3-enylbenzoate 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

[6-(difluoromethoxy)-5,7-difluoronaphthalen-2-yl] 4-prop-2-enoxybenzoate
CID 139855341
[5-fluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-propylbenzoate
CID 139856461
[5,7-difluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-heptylbenzoate
CID 139856181
[5-fluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-[(E)-pent-3-enyl]benzoate
CID 139855369
[4-(4-but-3-enylphenyl)phenyl] 4-but-3-enyl-3-fluorobenzoate
CID 126610402
1,3-difluoro-6-(4-propylphenyl)-2-(2,2,2-trifluoroethoxy)naphthalene
CID 139855391
(4-phenylphenyl) 4-but-3-enylbenzoate
CID 19972225
(5,6-difluoronaphthalen-2-yl) 4-pentylbenzoate
CID 139854304
(5-fluoronaphthalen-2-yl) 4-but-3-enyl-2,6-difluorobenzoate
CID 139853907
6-(4-but-3-enylphenyl)-1-fluoro-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethynyl]naphthalene
CID 139850829
6-(4-but-3-enyl-2-fluorophenyl)-1-fluoro-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene
CID 139872752
(5-fluoronaphthalen-2-yl) 4-propylbenzoate
CID 139854658

Frequently Asked Questions

What is the IUPAC name of [5,7-difluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-but-3-enylbenzoate?
The IUPAC name of [5,7-difluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-but-3-enylbenzoate (CID 139856179) is [5,7-difluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-but-3-enylbenzoate.
What is the SMILES notation for [5,7-difluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-but-3-enylbenzoate?
The canonical SMILES for [5,7-difluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-but-3-enylbenzoate is C=CCCc1ccc(C(=O)Oc2ccc3c(F)c(OCC(F)(F)F)c(F)cc3c2)cc1.
What is the InChIKey of [5,7-difluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-but-3-enylbenzoate?
The InChIKey is KPZODLLMSPKUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F5O3/c1-2-3-4-14-5-7-15(8-6-14)22(29)31-17-9-10-18-16(11-17)12-19(24)21(20(18)25)30-13-23(26,27)28/h2,5-12H,1,3-4,13H2.
What are the key properties of [5,7-difluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-but-3-enylbenzoate?
[5,7-difluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-but-3-enylbenzoate has a molecular weight of 436.38 g/mol, XLogP of 6.40, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5,7-difluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-but-3-enylbenzoate is sourced from PubChem (CID 139856179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).