(2,3,4,5,6-pentafluorophenyl) 2-[4-(cyclononylmethyl)phenyl]acetate

C24H25F5O2 — CID 138457468

IUPAC(2,3,4,5,6-pentafluorophenyl) 2-[4-(cyclononylmethyl)phenyl]acetate
SMILESO=C(Cc1ccc(CC2CCCCCCCC2)cc1)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C24H25F5O2/c25-19-20(26)22(28)24(23(29)21(19)27)31-18(30)14-17-11-9-16(10-12-17)13-15-7-5-3-1-2-4-6-8-15/h9-12,15H,1-8,13-14H2
InChIKeyWZZTZBRHDIALDG-UHFFFAOYSA-N
MW440.45 g/mol
LogP6.82
Rot. Bonds5

About (2,3,4,5,6-pentafluorophenyl) 2-[4-(cyclononylmethyl)phenyl]acetate

(2,3,4,5,6-pentafluorophenyl) 2-[4-(cyclononylmethyl)phenyl]acetate (PubChem CID 138457468) has the molecular formula C24H25F5O2 and a molecular weight of 440.45 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 2-[4-(cyclononylmethyl)phenyl]acetate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 2-[4-(cyclononylmethyl)phenyl]acetate
PubChem CID138457468
Molecular FormulaC24H25F5O2
Molecular Weight440.45 g/mol
Exact Mass440.18
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 2-[4-(cyclononylmethyl)phenyl]acetate
SMILESO=C(Cc1ccc(CC2CCCCCCCC2)cc1)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C24H25F5O2/c25-19-20(26)22(28)24(23(29)21(19)27)31-18(30)14-17-11-9-16(10-12-17)13-15-7-5-3-1-2-4-6-8-15/h9-12,15H,1-8,13-14H2
InChIKeyWZZTZBRHDIALDG-UHFFFAOYSA-N
XLogP6.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.45
LogP ≤ 56.82
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

(2,3,4,5,6-pentafluorophenyl) 3-cyclohexylpropanoate
CID 163646046
bis[4-(cyclohexylmethyl)phenyl] carbonate
CID 141347280
1-[4-(cyclooctylmethyl)phenyl]ethanone
CID 154098727
4-(cyclohexylmethyl)benzoyl iodide
CID 163522101
methyl 2-[4-(piperidin-4-ylmethyl)phenyl]acetate
CID 118703296
1-(cyclohexylmethyl)-4-methylbenzene
CID 11008690
[4-(chloromethyl)phenyl]methylcyclooctane
CID 134250550
N-(cyclohexylmethyl)-2-(4-fluorophenyl)acetamide
CID 83278373
cyclohexylmethyl 2-(4-aminophenyl)acetate
CID 61321508
cyclohexylmethyl 2-(4-sulfanylphenyl)acetate
CID 107018726
cyclohexylmethyl 4-[2-(4-methoxyphenyl)acetyl]oxybenzoate
CID 130473799
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate
CID 40722371

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-[4-(cyclononylmethyl)phenyl]acetate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-[4-(cyclononylmethyl)phenyl]acetate (CID 138457468) is (2,3,4,5,6-pentafluorophenyl) 2-[4-(cyclononylmethyl)phenyl]acetate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 2-[4-(cyclononylmethyl)phenyl]acetate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 2-[4-(cyclononylmethyl)phenyl]acetate is O=C(Cc1ccc(CC2CCCCCCCC2)cc1)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 2-[4-(cyclononylmethyl)phenyl]acetate?
The InChIKey is WZZTZBRHDIALDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F5O2/c25-19-20(26)22(28)24(23(29)21(19)27)31-18(30)14-17-11-9-16(10-12-17)13-15-7-5-3-1-2-4-6-8-15/h9-12,15H,1-8,13-14H2.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 2-[4-(cyclononylmethyl)phenyl]acetate?
(2,3,4,5,6-pentafluorophenyl) 2-[4-(cyclononylmethyl)phenyl]acetate has a molecular weight of 440.45 g/mol, XLogP of 6.82, 5 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) 2-[4-(cyclononylmethyl)phenyl]acetate is sourced from PubChem (CID 138457468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).