(2,5-dimethylphenyl) 4-fluorobenzoate

C15H13FO2 — CID 837736

IUPAC(2,5-dimethylphenyl) 4-fluorobenzoate
SMILESCc1ccc(C)c(OC(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C15H13FO2/c1-10-3-4-11(2)14(9-10)18-15(17)12-5-7-13(16)8-6-12/h3-9H,1-2H3
InChIKeyYDRYOCVCMKZELB-UHFFFAOYSA-N
MW244.26 g/mol
LogP3.66
Rot. Bonds2

About (2,5-dimethylphenyl) 4-fluorobenzoate

(2,5-dimethylphenyl) 4-fluorobenzoate (PubChem CID 837736) has the molecular formula C15H13FO2 and a molecular weight of 244.26 g/mol. Its IUPAC name is (2,5-dimethylphenyl) 4-fluorobenzoate.

Molecular Properties

Compound Name(2,5-dimethylphenyl) 4-fluorobenzoate
PubChem CID837736
Molecular FormulaC15H13FO2
Molecular Weight244.26 g/mol
Exact Mass244.09
IUPAC Name(2,5-dimethylphenyl) 4-fluorobenzoate
SMILESCc1ccc(C)c(OC(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C15H13FO2/c1-10-3-4-11(2)14(9-10)18-15(17)12-5-7-13(16)8-6-12/h3-9H,1-2H3
InChIKeyYDRYOCVCMKZELB-UHFFFAOYSA-N
XLogP3.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.26
LogP ≤ 53.66
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

(2,5-dimethylphenyl) 4-phenylbenzoate
CID 1234511
(2,3-dimethylphenyl) 4-fluorobenzoate
CID 837549
bis(2-methoxy-4-methylphenyl) benzene-1,4-dicarboxylate
CID 121297333
[2-(2,4-dimethylphenyl)-5-methylpyrazol-3-yl] 4-fluorobenzoate
CID 42727250
[4-(4-fluorobenzoyl)phenyl] 4-methylbenzoate
CID 2713488
(3-fluoro-4-methylphenyl) 4-methylbenzoate
CID 22944687
(5-fluoro-2-methylphenyl) carbonochloridate
CID 102989757
(2-hydroxyphenyl) 4-fluorobenzoate
CID 91711747
(2,5-dimethylphenyl) 3-bromo-4-(2-methoxyethoxy)benzoate
CID 23013073
[8-(4-methylbenzoyl)oxynaphthalen-1-yl] 4-methylbenzoate
CID 137412907
(2,5-dimethylphenyl) 3-(methoxymethyl)benzoate
CID 78809316
(4-carbonochloridoyl-2,6-dimethylphenyl) 4-fluorobenzoate
CID 129450729

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl) 4-fluorobenzoate?
The IUPAC name of (2,5-dimethylphenyl) 4-fluorobenzoate (CID 837736) is (2,5-dimethylphenyl) 4-fluorobenzoate.
What is the SMILES notation for (2,5-dimethylphenyl) 4-fluorobenzoate?
The canonical SMILES for (2,5-dimethylphenyl) 4-fluorobenzoate is Cc1ccc(C)c(OC(=O)c2ccc(F)cc2)c1.
What is the InChIKey of (2,5-dimethylphenyl) 4-fluorobenzoate?
The InChIKey is YDRYOCVCMKZELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FO2/c1-10-3-4-11(2)14(9-10)18-15(17)12-5-7-13(16)8-6-12/h3-9H,1-2H3.
What are the key properties of (2,5-dimethylphenyl) 4-fluorobenzoate?
(2,5-dimethylphenyl) 4-fluorobenzoate has a molecular weight of 244.26 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl) 4-fluorobenzoate is sourced from PubChem (CID 837736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).