(3-methyl-4-pentylphenyl) 2-fluoro-4-(5-pentyl-1,3,2-dioxaborinan-2-yl)benzoate

C27H36BFO4 — CID 54266000

IUPAC(3-methyl-4-pentylphenyl) 2-fluoro-4-(5-pentyl-1,3,2-dioxaborinan-2-yl)benzoate
SMILESCCCCCc1ccc(OC(=O)c2ccc(B3OCC(CCCCC)CO3)cc2F)cc1C
InChIInChI=1S/C27H36BFO4/c1-4-6-8-10-21-18-31-28(32-19-21)23-13-15-25(26(29)17-23)27(30)33-24-14-12-22(20(3)16-24)11-9-7-5-2/h12-17,21H,4-11,18-19H2,1-3H3
InChIKeyRGUSURMYFYMOHQ-UHFFFAOYSA-N
MW454.39 g/mol
LogP6.02
Rot. Bonds11

About (3-methyl-4-pentylphenyl) 2-fluoro-4-(5-pentyl-1,3,2-dioxaborinan-2-yl)benzoate

(3-methyl-4-pentylphenyl) 2-fluoro-4-(5-pentyl-1,3,2-dioxaborinan-2-yl)benzoate (PubChem CID 54266000) has the molecular formula C27H36BFO4 and a molecular weight of 454.39 g/mol. Its IUPAC name is (3-methyl-4-pentylphenyl) 2-fluoro-4-(5-pentyl-1,3,2-dioxaborinan-2-yl)benzoate.

Molecular Properties

Compound Name(3-methyl-4-pentylphenyl) 2-fluoro-4-(5-pentyl-1,3,2-dioxaborinan-2-yl)benzoate
PubChem CID54266000
Molecular FormulaC27H36BFO4
Molecular Weight454.39 g/mol
Exact Mass454.27
IUPAC Name(3-methyl-4-pentylphenyl) 2-fluoro-4-(5-pentyl-1,3,2-dioxaborinan-2-yl)benzoate
SMILESCCCCCc1ccc(OC(=O)c2ccc(B3OCC(CCCCC)CO3)cc2F)cc1C
InChIInChI=1S/C27H36BFO4/c1-4-6-8-10-21-18-31-28(32-19-21)23-13-15-25(26(29)17-23)27(30)33-24-14-12-22(20(3)16-24)11-9-7-5-2/h12-17,21H,4-11,18-19H2,1-3H3
InChIKeyRGUSURMYFYMOHQ-UHFFFAOYSA-N
XLogP6.02
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.39
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-difluorophenyl)-5-pentyl-1,3,2-dioxaborinane
CID 54202924
2-fluoro-4-(5-propyl-1,3,2-dioxaborinan-2-yl)benzoic acid
CID 14903224
(4-cyanophenyl) 4-(5-pentyl-1,3,2-dioxaborinan-2-yl)benzoate
CID 14437599
(3,4-difluorophenyl) 2-fluoro-4-[2-(4-heptylcyclohexyl)ethyl]benzoate
CID 54132307
(3,4-difluorophenyl) 2-fluoro-4-[2-(4-nonylcyclohexyl)ethyl]benzoate
CID 54433765
2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-hexyl-1,3,2-dioxaborinane
CID 139609117
(4-cyano-3-fluorophenyl) 2-fluoro-4-[(4-heptylcyclohexyl)methoxy]benzoate
CID 54228332
(4-cyano-3-fluorophenyl) 2-fluoro-4-[(4-nonylcyclohexyl)methoxy]benzoate
CID 54518181
[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 4-(5-undecyl-1,3,2-dioxaborinan-2-yl)benzoate
CID 67872069
(3-fluoro-4-octylphenyl) 3-(4-pentylcyclohexyl)propanoate
CID 67790694
(3-fluoro-4-pentylphenyl) 3-(4-octylcyclohexyl)propanoate
CID 67790011
(4-cyano-3-fluorophenyl) 2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzoate
CID 15027248

Frequently Asked Questions

What is the IUPAC name of (3-methyl-4-pentylphenyl) 2-fluoro-4-(5-pentyl-1,3,2-dioxaborinan-2-yl)benzoate?
The IUPAC name of (3-methyl-4-pentylphenyl) 2-fluoro-4-(5-pentyl-1,3,2-dioxaborinan-2-yl)benzoate (CID 54266000) is (3-methyl-4-pentylphenyl) 2-fluoro-4-(5-pentyl-1,3,2-dioxaborinan-2-yl)benzoate.
What is the SMILES notation for (3-methyl-4-pentylphenyl) 2-fluoro-4-(5-pentyl-1,3,2-dioxaborinan-2-yl)benzoate?
The canonical SMILES for (3-methyl-4-pentylphenyl) 2-fluoro-4-(5-pentyl-1,3,2-dioxaborinan-2-yl)benzoate is CCCCCc1ccc(OC(=O)c2ccc(B3OCC(CCCCC)CO3)cc2F)cc1C.
What is the InChIKey of (3-methyl-4-pentylphenyl) 2-fluoro-4-(5-pentyl-1,3,2-dioxaborinan-2-yl)benzoate?
The InChIKey is RGUSURMYFYMOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36BFO4/c1-4-6-8-10-21-18-31-28(32-19-21)23-13-15-25(26(29)17-23)27(30)33-24-14-12-22(20(3)16-24)11-9-7-5-2/h12-17,21H,4-11,18-19H2,1-3H3.
What are the key properties of (3-methyl-4-pentylphenyl) 2-fluoro-4-(5-pentyl-1,3,2-dioxaborinan-2-yl)benzoate?
(3-methyl-4-pentylphenyl) 2-fluoro-4-(5-pentyl-1,3,2-dioxaborinan-2-yl)benzoate has a molecular weight of 454.39 g/mol, XLogP of 6.02, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-4-pentylphenyl) 2-fluoro-4-(5-pentyl-1,3,2-dioxaborinan-2-yl)benzoate is sourced from PubChem (CID 54266000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).