(4-fluoro-3-methylphenyl) 2,4,6-trimethylbenzoate

C17H17FO2 — CID 118592858

IUPAC(4-fluoro-3-methylphenyl) 2,4,6-trimethylbenzoate
SMILESCc1cc(C)c(C(=O)Oc2ccc(F)c(C)c2)c(C)c1
InChIInChI=1S/C17H17FO2/c1-10-7-12(3)16(13(4)8-10)17(19)20-14-5-6-15(18)11(2)9-14/h5-9H,1-4H3
InChIKeyILQLIQQAOOXFNJ-UHFFFAOYSA-N
MW272.32 g/mol
LogP4.28
Rot. Bonds2

About (4-fluoro-3-methylphenyl) 2,4,6-trimethylbenzoate

(4-fluoro-3-methylphenyl) 2,4,6-trimethylbenzoate (PubChem CID 118592858) has the molecular formula C17H17FO2 and a molecular weight of 272.32 g/mol. Its IUPAC name is (4-fluoro-3-methylphenyl) 2,4,6-trimethylbenzoate.

Molecular Properties

Compound Name(4-fluoro-3-methylphenyl) 2,4,6-trimethylbenzoate
PubChem CID118592858
Molecular FormulaC17H17FO2
Molecular Weight272.32 g/mol
Exact Mass272.12
IUPAC Name(4-fluoro-3-methylphenyl) 2,4,6-trimethylbenzoate
SMILESCc1cc(C)c(C(=O)Oc2ccc(F)c(C)c2)c(C)c1
InChIInChI=1S/C17H17FO2/c1-10-7-12(3)16(13(4)8-10)17(19)20-14-5-6-15(18)11(2)9-14/h5-9H,1-4H3
InChIKeyILQLIQQAOOXFNJ-UHFFFAOYSA-N
XLogP4.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-chloro-3,5-dimethylphenyl) 2,4,6-trimethylbenzoate
CID 19166017
(4-fluoro-3-methylphenyl) propanoate
CID 118592846
2-O-(4-fluoro-3-methylphenyl) 1-O-phenyl oxalate
CID 118592918
bis(4-methylphenyl) 2,4,6-trimethylbenzene-1,3-dicarboxylate
CID 34063964
(4-methoxyphenyl) 2,6-difluoro-3-methylbenzoate
CID 91722355
(3-fluoro-4-methylphenyl) 4-methylbenzoate
CID 22944687
(3,4-dimethylphenyl) 2-fluoro-6-(trifluoromethyl)benzoate
CID 91731514
[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl] acetate
CID 70521640
(4-propan-2-yloxyphenyl)-(2,4,6-trimethylphenyl)methanone
CID 43161494
2-(4-fluoro-3-methylphenoxy)acetyl chloride
CID 59775204
(3,4-dimethylphenyl) 4-chlorobenzoate
CID 723826
(3,4-dimethylphenyl) 4-chlorobenzoate;methane
CID 159732966

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-3-methylphenyl) 2,4,6-trimethylbenzoate?
The IUPAC name of (4-fluoro-3-methylphenyl) 2,4,6-trimethylbenzoate (CID 118592858) is (4-fluoro-3-methylphenyl) 2,4,6-trimethylbenzoate.
What is the SMILES notation for (4-fluoro-3-methylphenyl) 2,4,6-trimethylbenzoate?
The canonical SMILES for (4-fluoro-3-methylphenyl) 2,4,6-trimethylbenzoate is Cc1cc(C)c(C(=O)Oc2ccc(F)c(C)c2)c(C)c1.
What is the InChIKey of (4-fluoro-3-methylphenyl) 2,4,6-trimethylbenzoate?
The InChIKey is ILQLIQQAOOXFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FO2/c1-10-7-12(3)16(13(4)8-10)17(19)20-14-5-6-15(18)11(2)9-14/h5-9H,1-4H3.
What are the key properties of (4-fluoro-3-methylphenyl) 2,4,6-trimethylbenzoate?
(4-fluoro-3-methylphenyl) 2,4,6-trimethylbenzoate has a molecular weight of 272.32 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-3-methylphenyl) 2,4,6-trimethylbenzoate is sourced from PubChem (CID 118592858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).