methyl 4-(3,5-difluoro-4-formylphenyl)benzoate

C15H10F2O3 — CID 135230825

IUPACmethyl 4-(3,5-difluoro-4-formylphenyl)benzoate
SMILESCOC(=O)c1ccc(-c2cc(F)c(C=O)c(F)c2)cc1
InChIInChI=1S/C15H10F2O3/c1-20-15(19)10-4-2-9(3-5-10)11-6-13(16)12(8-18)14(17)7-11/h2-8H,1H3
InChIKeyKMUFZMVRNGUZDX-UHFFFAOYSA-N
MW276.24 g/mol
LogP3.23
Rot. Bonds3

About methyl 4-(3,5-difluoro-4-formylphenyl)benzoate

methyl 4-(3,5-difluoro-4-formylphenyl)benzoate (PubChem CID 135230825) has the molecular formula C15H10F2O3 and a molecular weight of 276.24 g/mol. Its IUPAC name is methyl 4-(3,5-difluoro-4-formylphenyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(3,5-difluoro-4-formylphenyl)benzoate
PubChem CID135230825
Molecular FormulaC15H10F2O3
Molecular Weight276.24 g/mol
Exact Mass276.06
IUPAC Namemethyl 4-(3,5-difluoro-4-formylphenyl)benzoate
SMILESCOC(=O)c1ccc(-c2cc(F)c(C=O)c(F)c2)cc1
InChIInChI=1S/C15H10F2O3/c1-20-15(19)10-4-2-9(3-5-10)11-6-13(16)12(8-18)14(17)7-11/h2-8H,1H3
InChIKeyKMUFZMVRNGUZDX-UHFFFAOYSA-N
XLogP3.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 5-(4-methoxycarbonylphenyl)benzene-1,3-dicarboxylate
CID 118103022
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 3-chloro-5-fluoro-4-formylbenzoate
CID 170315279
methyl 4-[4-[4-(4-chlorophenyl)phenyl]phenyl]benzoate
CID 71713147
methyl 2-phenylazulene-6-carboxylate
CID 23257786
2,6-difluoro-4-[4-(trifluoromethoxy)phenyl]benzaldehyde
CID 175684292
methyl 4-(2-formyl-3,4-dihydroxy-5-methoxyphenyl)benzoate
CID 172796965
methyl 3-chloro-5-(4-methoxycarbonylphenyl)benzoate
CID 75488137
ethane;methyl 4-formylbenzoate
CID 91069506
methyl 4-[2-fluoro-4-(4-propylphenyl)phenyl]benzoate
CID 142331656
CID 170307924
CID 170307924
methyl 4-methylbenzoate
CID 91113291

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,5-difluoro-4-formylphenyl)benzoate?
The IUPAC name of methyl 4-(3,5-difluoro-4-formylphenyl)benzoate (CID 135230825) is methyl 4-(3,5-difluoro-4-formylphenyl)benzoate.
What is the SMILES notation for methyl 4-(3,5-difluoro-4-formylphenyl)benzoate?
The canonical SMILES for methyl 4-(3,5-difluoro-4-formylphenyl)benzoate is COC(=O)c1ccc(-c2cc(F)c(C=O)c(F)c2)cc1.
What is the InChIKey of methyl 4-(3,5-difluoro-4-formylphenyl)benzoate?
The InChIKey is KMUFZMVRNGUZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F2O3/c1-20-15(19)10-4-2-9(3-5-10)11-6-13(16)12(8-18)14(17)7-11/h2-8H,1H3.
What are the key properties of methyl 4-(3,5-difluoro-4-formylphenyl)benzoate?
methyl 4-(3,5-difluoro-4-formylphenyl)benzoate has a molecular weight of 276.24 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,5-difluoro-4-formylphenyl)benzoate is sourced from PubChem (CID 135230825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).