[5,7-difluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-heptylbenzoate

C25H23F5O2 — CID 139856181

IUPAC[5,7-difluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-heptylbenzoate
SMILESCCCCCCCc1ccc(C(=O)Oc2ccc3c(F)c(C(F)(F)F)c(F)cc3c2)cc1
InChIInChI=1S/C25H23F5O2/c1-2-3-4-5-6-7-16-8-10-17(11-9-16)24(31)32-19-12-13-20-18(14-19)15-21(26)22(23(20)27)25(28,29)30/h8-15H,2-7H2,1H3
InChIKeyGABWNYTUOGFLPU-UHFFFAOYSA-N
MW450.45 g/mol
LogP7.87
Rot. Bonds8

About [5,7-difluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-heptylbenzoate

[5,7-difluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-heptylbenzoate (PubChem CID 139856181) has the molecular formula C25H23F5O2 and a molecular weight of 450.45 g/mol. Its IUPAC name is [5,7-difluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-heptylbenzoate.

Molecular Properties

Compound Name[5,7-difluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-heptylbenzoate
PubChem CID139856181
Molecular FormulaC25H23F5O2
Molecular Weight450.45 g/mol
Exact Mass450.16
IUPAC Name[5,7-difluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-heptylbenzoate
SMILESCCCCCCCc1ccc(C(=O)Oc2ccc3c(F)c(C(F)(F)F)c(F)cc3c2)cc1
InChIInChI=1S/C25H23F5O2/c1-2-3-4-5-6-7-16-8-10-17(11-9-16)24(31)32-19-12-13-20-18(14-19)15-21(26)22(23(20)27)25(28,29)30/h8-15H,2-7H2,1H3
InChIKeyGABWNYTUOGFLPU-UHFFFAOYSA-N
XLogP7.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.45
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [5,7-difluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-heptylbenzoate 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

(5,6-difluoronaphthalen-2-yl) 4-pentylbenzoate
CID 139854304
1,3-difluoro-6-(4-pentylphenyl)-2-(trifluoromethyl)naphthalene
CID 139855742
6-[[2,6-difluoro-4-[4-(4-pentylphenyl)phenyl]phenyl]-difluoromethoxy]-1,2,3-trifluoronaphthalene
CID 134554735
(5-fluoronaphthalen-2-yl) 4-propylbenzoate
CID 139854658
6-[2-(2,6-difluoro-4-pentylphenyl)ethyl]-1,3-difluoro-2-(trifluoromethyl)naphthalene
CID 139856361
[4-(4-fluorobenzoyl)oxyphenyl] 4-pentylbenzoate
CID 71322059
[5-fluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-propylbenzoate
CID 139856461
[5,7-difluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-but-3-enylbenzoate
CID 139856179
(6-cyano-5,7-difluoronaphthalen-2-yl) 2-fluoro-4-heptylbenzoate
CID 139817608
[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3-fluorophenyl] 4-pentylbenzoate
CID 59247696
4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoic acid;hydrochloride
CID 67781313
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034

Frequently Asked Questions

What is the IUPAC name of [5,7-difluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-heptylbenzoate?
The IUPAC name of [5,7-difluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-heptylbenzoate (CID 139856181) is [5,7-difluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-heptylbenzoate.
What is the SMILES notation for [5,7-difluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-heptylbenzoate?
The canonical SMILES for [5,7-difluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-heptylbenzoate is CCCCCCCc1ccc(C(=O)Oc2ccc3c(F)c(C(F)(F)F)c(F)cc3c2)cc1.
What is the InChIKey of [5,7-difluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-heptylbenzoate?
The InChIKey is GABWNYTUOGFLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F5O2/c1-2-3-4-5-6-7-16-8-10-17(11-9-16)24(31)32-19-12-13-20-18(14-19)15-21(26)22(23(20)27)25(28,29)30/h8-15H,2-7H2,1H3.
What are the key properties of [5,7-difluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-heptylbenzoate?
[5,7-difluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-heptylbenzoate has a molecular weight of 450.45 g/mol, XLogP of 7.87, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5,7-difluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-heptylbenzoate is sourced from PubChem (CID 139856181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).