(2,3,4,5,6-pentafluorophenyl)methyl 4-phenylbutanoate

C17H13F5O2 — CID 595907

IUPAC(2,3,4,5,6-pentafluorophenyl)methyl 4-phenylbutanoate
SMILESO=C(CCCc1ccccc1)OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C17H13F5O2/c18-13-11(14(19)16(21)17(22)15(13)20)9-24-12(23)8-4-7-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2
InChIKeyGTAXCXDMOWGOOO-UHFFFAOYSA-N
MW344.28 g/mol
LogP4.45
Rot. Bonds6

About (2,3,4,5,6-pentafluorophenyl)methyl 4-phenylbutanoate

(2,3,4,5,6-pentafluorophenyl)methyl 4-phenylbutanoate (PubChem CID 595907) has the molecular formula C17H13F5O2 and a molecular weight of 344.28 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl)methyl 4-phenylbutanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl)methyl 4-phenylbutanoate
PubChem CID595907
Molecular FormulaC17H13F5O2
Molecular Weight344.28 g/mol
Exact Mass344.08
IUPAC Name(2,3,4,5,6-pentafluorophenyl)methyl 4-phenylbutanoate
SMILESO=C(CCCc1ccccc1)OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C17H13F5O2/c18-13-11(14(19)16(21)17(22)15(13)20)9-24-12(23)8-4-7-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2
InChIKeyGTAXCXDMOWGOOO-UHFFFAOYSA-N
XLogP4.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.28
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (2,3,4,5,6-pentafluorophenyl)methyl 4-phenylbutanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl 4-phenylbutanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl 4-phenylbutanoate (CID 595907) is (2,3,4,5,6-pentafluorophenyl)methyl 4-phenylbutanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl)methyl 4-phenylbutanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl)methyl 4-phenylbutanoate is O=C(CCCc1ccccc1)OCc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl)methyl 4-phenylbutanoate?
The InChIKey is GTAXCXDMOWGOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F5O2/c18-13-11(14(19)16(21)17(22)15(13)20)9-24-12(23)8-4-7-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2.
What are the key properties of (2,3,4,5,6-pentafluorophenyl)methyl 4-phenylbutanoate?
(2,3,4,5,6-pentafluorophenyl)methyl 4-phenylbutanoate has a molecular weight of 344.28 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl)methyl 4-phenylbutanoate is sourced from PubChem (CID 595907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).