(3,4,5-trifluorophenyl) 4-(4-propylphenyl)benzoate

C22H17F3O2 — CID 19035307

IUPAC(3,4,5-trifluorophenyl) 4-(4-propylphenyl)benzoate
SMILESCCCc1ccc(-c2ccc(C(=O)Oc3cc(F)c(F)c(F)c3)cc2)cc1
InChIInChI=1S/C22H17F3O2/c1-2-3-14-4-6-15(7-5-14)16-8-10-17(11-9-16)22(26)27-18-12-19(23)21(25)20(24)13-18/h4-13H,2-3H2,1H3
InChIKeySVMFNLRJAGINKO-UHFFFAOYSA-N
MW370.37 g/mol
LogP5.94
Rot. Bonds5

About (3,4,5-trifluorophenyl) 4-(4-propylphenyl)benzoate

(3,4,5-trifluorophenyl) 4-(4-propylphenyl)benzoate (PubChem CID 19035307) has the molecular formula C22H17F3O2 and a molecular weight of 370.37 g/mol. Its IUPAC name is (3,4,5-trifluorophenyl) 4-(4-propylphenyl)benzoate.

Molecular Properties

Compound Name(3,4,5-trifluorophenyl) 4-(4-propylphenyl)benzoate
PubChem CID19035307
Molecular FormulaC22H17F3O2
Molecular Weight370.37 g/mol
Exact Mass370.12
IUPAC Name(3,4,5-trifluorophenyl) 4-(4-propylphenyl)benzoate
SMILESCCCc1ccc(-c2ccc(C(=O)Oc3cc(F)c(F)c(F)c3)cc2)cc1
InChIInChI=1S/C22H17F3O2/c1-2-3-14-4-6-15(7-5-14)16-8-10-17(11-9-16)22(26)27-18-12-19(23)21(25)20(24)13-18/h4-13H,2-3H2,1H3
InChIKeySVMFNLRJAGINKO-UHFFFAOYSA-N
XLogP5.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.37
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-propylphenyl)phenyl] 4-propylbenzoate
CID 54214420
(3-fluoro-4-sulfanylphenyl) 4-propylbenzoate
CID 173376214
(4-cyano-3,5-difluorophenyl) 4-(4-heptylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-nonylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-pentylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-propylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-undecylphenyl)benzoate;methane
CID 158281240
(3,4,5-trifluorophenyl) 4-(4-undecoxyphenyl)benzoate
CID 159323497
(3,5-difluoro-4-methylphenyl) 4-[[4-(3,4,5-trifluorophenoxy)carbonylphenyl]methyl]benzoate
CID 145100529
(4-ethoxycarbonylphenyl) 4-(4-propylphenyl)benzoate
CID 59917202
(3,4,5-trifluorophenyl) 4-[9-[4-(3,5-difluoro-4-phosphanylphenoxy)carbonylphenyl]nonyl]benzoate
CID 130443680
(4-butoxyphenyl) 4-(4-propylphenyl)benzoate
CID 54364439
(3,4,5-trifluorophenyl) 2,6-difluoro-4-[2-(4-propylphenyl)ethynyl]benzoate
CID 22886764
[4-(3,3-difluoroprop-1-enoxy)-3,5-difluorophenyl] 4-propylbenzoate
CID 123772310
[4-(2,2-dimethylpropanoyl)phenyl] 4-(4-propylphenyl)benzoate
CID 142331748
(3,4,5-trifluorophenyl) 4-[7-[4-[2-(3,4,5-trifluorophenyl)acetyl]phenyl]heptyl]benzoate
CID 135235097

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trifluorophenyl) 4-(4-propylphenyl)benzoate?
The IUPAC name of (3,4,5-trifluorophenyl) 4-(4-propylphenyl)benzoate (CID 19035307) is (3,4,5-trifluorophenyl) 4-(4-propylphenyl)benzoate.
What is the SMILES notation for (3,4,5-trifluorophenyl) 4-(4-propylphenyl)benzoate?
The canonical SMILES for (3,4,5-trifluorophenyl) 4-(4-propylphenyl)benzoate is CCCc1ccc(-c2ccc(C(=O)Oc3cc(F)c(F)c(F)c3)cc2)cc1.
What is the InChIKey of (3,4,5-trifluorophenyl) 4-(4-propylphenyl)benzoate?
The InChIKey is SVMFNLRJAGINKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3O2/c1-2-3-14-4-6-15(7-5-14)16-8-10-17(11-9-16)22(26)27-18-12-19(23)21(25)20(24)13-18/h4-13H,2-3H2,1H3.
What are the key properties of (3,4,5-trifluorophenyl) 4-(4-propylphenyl)benzoate?
(3,4,5-trifluorophenyl) 4-(4-propylphenyl)benzoate has a molecular weight of 370.37 g/mol, XLogP of 5.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trifluorophenyl) 4-(4-propylphenyl)benzoate is sourced from PubChem (CID 19035307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).