(2,3-dimethylphenyl) 4-fluorobenzoate

C15H13FO2 — CID 837549

IUPAC(2,3-dimethylphenyl) 4-fluorobenzoate
SMILESCc1cccc(OC(=O)c2ccc(F)cc2)c1C
InChIInChI=1S/C15H13FO2/c1-10-4-3-5-14(11(10)2)18-15(17)12-6-8-13(16)9-7-12/h3-9H,1-2H3
InChIKeyGSVNCKWQUYJPRD-UHFFFAOYSA-N
MW244.26 g/mol
LogP3.66
Rot. Bonds2

About (2,3-dimethylphenyl) 4-fluorobenzoate

(2,3-dimethylphenyl) 4-fluorobenzoate (PubChem CID 837549) has the molecular formula C15H13FO2 and a molecular weight of 244.26 g/mol. Its IUPAC name is (2,3-dimethylphenyl) 4-fluorobenzoate.

Molecular Properties

Compound Name(2,3-dimethylphenyl) 4-fluorobenzoate
PubChem CID837549
Molecular FormulaC15H13FO2
Molecular Weight244.26 g/mol
Exact Mass244.09
IUPAC Name(2,3-dimethylphenyl) 4-fluorobenzoate
SMILESCc1cccc(OC(=O)c2ccc(F)cc2)c1C
InChIInChI=1S/C15H13FO2/c1-10-4-3-5-14(11(10)2)18-15(17)12-6-8-13(16)9-7-12/h3-9H,1-2H3
InChIKeyGSVNCKWQUYJPRD-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

(2,3-dimethylphenyl) 4-phenylbenzoate
CID 1228166
(2,3-dimethylphenyl) 4-tert-butylbenzoate
CID 4927352
(2,3-dimethylphenyl) 4-(2-methoxyethoxy)benzoate
CID 23012904
2-(2,3-dimethylphenoxy)-1-(4-fluorophenyl)ethanone
CID 2179596
bis(2,3-dimethylphenyl) carbonate
CID 23435013
(2,3-dimethylphenyl) 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 9324325
(2,5-dimethylphenyl) 4-fluorobenzoate
CID 837736
(2-hydroxyphenyl) 4-fluorobenzoate
CID 91711747
(2,3-dimethylphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 6232920
(2,3-dimethylphenyl) 6-[1-[6-(2,3-dimethylphenoxy)carbonylnaphthalen-2-yl]oxyethoxy]naphthalene-2-carboxylate
CID 141401303
(2,3-dimethylphenyl)-(4-fluorophenyl)methanone
CID 43159951
bis(2,3-dimethylphenyl) bicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 142747983

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethylphenyl) 4-fluorobenzoate?
The IUPAC name of (2,3-dimethylphenyl) 4-fluorobenzoate (CID 837549) is (2,3-dimethylphenyl) 4-fluorobenzoate.
What is the SMILES notation for (2,3-dimethylphenyl) 4-fluorobenzoate?
The canonical SMILES for (2,3-dimethylphenyl) 4-fluorobenzoate is Cc1cccc(OC(=O)c2ccc(F)cc2)c1C.
What is the InChIKey of (2,3-dimethylphenyl) 4-fluorobenzoate?
The InChIKey is GSVNCKWQUYJPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FO2/c1-10-4-3-5-14(11(10)2)18-15(17)12-6-8-13(16)9-7-12/h3-9H,1-2H3.
What are the key properties of (2,3-dimethylphenyl) 4-fluorobenzoate?
(2,3-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 (2,3-dimethylphenyl) 4-fluorobenzoate is sourced from PubChem (CID 837549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).