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

C17H13F5O2 — CID 23586654

IUPAC(2,3,4,5,6-pentafluorophenyl) 5-methyl-2-propylbenzoate
SMILESCCCc1ccc(C)cc1C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C17H13F5O2/c1-3-4-9-6-5-8(2)7-10(9)17(23)24-16-14(21)12(19)11(18)13(20)15(16)22/h5-7H,3-4H2,1-2H3
InChIKeyRDCAPDMVBHKVFD-UHFFFAOYSA-N
MW344.28 g/mol
LogP4.86
Rot. Bonds4

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

(2,3,4,5,6-pentafluorophenyl) 5-methyl-2-propylbenzoate (PubChem CID 23586654) has the molecular formula C17H13F5O2 and a molecular weight of 344.28 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 5-methyl-2-propylbenzoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 5-methyl-2-propylbenzoate
PubChem CID23586654
Molecular FormulaC17H13F5O2
Molecular Weight344.28 g/mol
Exact Mass344.08
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 5-methyl-2-propylbenzoate
SMILESCCCc1ccc(C)cc1C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C17H13F5O2/c1-3-4-9-6-5-8(2)7-10(9)17(23)24-16-14(21)12(19)11(18)13(20)15(16)22/h5-7H,3-4H2,1-2H3
InChIKeyRDCAPDMVBHKVFD-UHFFFAOYSA-N
XLogP4.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.28
LogP ≤ 54.86
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

Phenyl benzoate
CID 7169
Diphenyl phthalate
CID 6778
p-Cresol benzoate
CID 11962
Benzoic acid biphenyl-4-yl ester
CID 231743
Benzoic acid, 4-propyl-, 4-pentylphenyl ester
CID 170879
6-Methyl-3-(4-methylphenyl)chromen-2-one
CID 13441539
2,6-Dimethylphenyl benzoate
CID 222433
4-Benzoylphenyl methacrylate
CID 11230895
4-(4-trans-Propylcyclohexyl)-benzoesaure-(4-pentylphenyl)est er
CID 3315466
2-Cresyl benzoate
CID 69231
4-Cyano-3-fluorophenyl 4-Propylbenzoate
CID 590093
[1,1'-Biphenyl]-4-carboxylic acid, 4'-(2-methylbutyl)-, 4-(2-methylbutyl)phenyl ester
CID 112159

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 5-methyl-2-propylbenzoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 5-methyl-2-propylbenzoate (CID 23586654) is (2,3,4,5,6-pentafluorophenyl) 5-methyl-2-propylbenzoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 5-methyl-2-propylbenzoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 5-methyl-2-propylbenzoate is CCCc1ccc(C)cc1C(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 5-methyl-2-propylbenzoate?
The InChIKey is RDCAPDMVBHKVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F5O2/c1-3-4-9-6-5-8(2)7-10(9)17(23)24-16-14(21)12(19)11(18)13(20)15(16)22/h5-7H,3-4H2,1-2H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 5-methyl-2-propylbenzoate?
(2,3,4,5,6-pentafluorophenyl) 5-methyl-2-propylbenzoate has a molecular weight of 344.28 g/mol, XLogP of 4.86, 4 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) 5-methyl-2-propylbenzoate is sourced from PubChem (CID 23586654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).