(4-carbonochloridoyl-2,6-dimethylphenyl) 4-fluorobenzoate

C16H12ClFO3 — CID 129450729

IUPAC(4-carbonochloridoyl-2,6-dimethylphenyl) 4-fluorobenzoate
SMILESCc1cc(C(=O)Cl)cc(C)c1OC(=O)c1ccc(F)cc1
InChIInChI=1S/C16H12ClFO3/c1-9-7-12(15(17)19)8-10(2)14(9)21-16(20)11-3-5-13(18)6-4-11/h3-8H,1-2H3
InChIKeyBHYALRHYZNJKFV-UHFFFAOYSA-N
MW306.72 g/mol
LogP4.04
Rot. Bonds3

About (4-carbonochloridoyl-2,6-dimethylphenyl) 4-fluorobenzoate

(4-carbonochloridoyl-2,6-dimethylphenyl) 4-fluorobenzoate (PubChem CID 129450729) has the molecular formula C16H12ClFO3 and a molecular weight of 306.72 g/mol. Its IUPAC name is (4-carbonochloridoyl-2,6-dimethylphenyl) 4-fluorobenzoate.

Molecular Properties

Compound Name(4-carbonochloridoyl-2,6-dimethylphenyl) 4-fluorobenzoate
PubChem CID129450729
Molecular FormulaC16H12ClFO3
Molecular Weight306.72 g/mol
Exact Mass306.05
IUPAC Name(4-carbonochloridoyl-2,6-dimethylphenyl) 4-fluorobenzoate
SMILESCc1cc(C(=O)Cl)cc(C)c1OC(=O)c1ccc(F)cc1
InChIInChI=1S/C16H12ClFO3/c1-9-7-12(15(17)19)8-10(2)14(9)21-16(20)11-3-5-13(18)6-4-11/h3-8H,1-2H3
InChIKeyBHYALRHYZNJKFV-UHFFFAOYSA-N
XLogP4.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.72
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-carbonochloridoyl-2,6-dimethylphenyl) 2-chlorobenzoate
CID 129451503
(2,5-dimethylphenyl) 4-fluorobenzoate
CID 837736
[2,6-dibromo-4-[2-[3,5-dibromo-4-(4-fluorobenzoyl)oxyphenyl]propan-2-yl]phenyl] 4-fluorobenzoate
CID 3340927
CID 170307924
CID 170307924
dimethyl 5-(4-fluorobenzoyl)oxybenzene-1,3-dicarboxylate
CID 8001456
(2,3-dimethylphenyl) 4-fluorobenzoate
CID 837549
4-O-[2,6-dimethyl-4-[1-(3,4,5-trimethylphenyl)ethyl]phenyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 22898008
sodium;hydride;methyl 4-fluorobenzoate
CID 174143193
methyl 2-bromo-4,5-difluoro-3-(4-fluorobenzoyl)oxybenzoate
CID 176652645
methyl 4-carbonochloridoyl-2-methylbenzoate
CID 141487555
ethane;(2,3,4,5,6-pentafluorophenyl) 4-hydroxybenzoate
CID 143222867
(4-cyano-2,6-dimethylphenyl) 4-methylbenzoate
CID 129452062

Frequently Asked Questions

What is the IUPAC name of (4-carbonochloridoyl-2,6-dimethylphenyl) 4-fluorobenzoate?
The IUPAC name of (4-carbonochloridoyl-2,6-dimethylphenyl) 4-fluorobenzoate (CID 129450729) is (4-carbonochloridoyl-2,6-dimethylphenyl) 4-fluorobenzoate.
What is the SMILES notation for (4-carbonochloridoyl-2,6-dimethylphenyl) 4-fluorobenzoate?
The canonical SMILES for (4-carbonochloridoyl-2,6-dimethylphenyl) 4-fluorobenzoate is Cc1cc(C(=O)Cl)cc(C)c1OC(=O)c1ccc(F)cc1.
What is the InChIKey of (4-carbonochloridoyl-2,6-dimethylphenyl) 4-fluorobenzoate?
The InChIKey is BHYALRHYZNJKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFO3/c1-9-7-12(15(17)19)8-10(2)14(9)21-16(20)11-3-5-13(18)6-4-11/h3-8H,1-2H3.
What are the key properties of (4-carbonochloridoyl-2,6-dimethylphenyl) 4-fluorobenzoate?
(4-carbonochloridoyl-2,6-dimethylphenyl) 4-fluorobenzoate has a molecular weight of 306.72 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbonochloridoyl-2,6-dimethylphenyl) 4-fluorobenzoate is sourced from PubChem (CID 129450729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).