[4-(2,4-difluorophenyl)-2-(dimethylcarbamoyl)phenyl] benzoate

C22H17F2NO3 — CID 45268306

IUPAC[4-(2,4-difluorophenyl)-2-(dimethylcarbamoyl)phenyl] benzoate
SMILESCN(C)C(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C22H17F2NO3/c1-25(2)21(26)18-12-15(17-10-9-16(23)13-19(17)24)8-11-20(18)28-22(27)14-6-4-3-5-7-14/h3-13H,1-2H3
InChIKeyKIZLRJBXUFJZNT-UHFFFAOYSA-N
MW381.38 g/mol
LogP4.55
Rot. Bonds4

About [4-(2,4-difluorophenyl)-2-(dimethylcarbamoyl)phenyl] benzoate

[4-(2,4-difluorophenyl)-2-(dimethylcarbamoyl)phenyl] benzoate (PubChem CID 45268306) has the molecular formula C22H17F2NO3 and a molecular weight of 381.38 g/mol. Its IUPAC name is [4-(2,4-difluorophenyl)-2-(dimethylcarbamoyl)phenyl] benzoate.

Molecular Properties

Compound Name[4-(2,4-difluorophenyl)-2-(dimethylcarbamoyl)phenyl] benzoate
PubChem CID45268306
Molecular FormulaC22H17F2NO3
Molecular Weight381.38 g/mol
Exact Mass381.12
IUPAC Name[4-(2,4-difluorophenyl)-2-(dimethylcarbamoyl)phenyl] benzoate
SMILESCN(C)C(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C22H17F2NO3/c1-25(2)21(26)18-12-15(17-10-9-16(23)13-19(17)24)8-11-20(18)28-22(27)14-6-4-3-5-7-14/h3-13H,1-2H3
InChIKeyKIZLRJBXUFJZNT-UHFFFAOYSA-N
XLogP4.55
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(benzylcarbamoyl)-4-(2,4-difluorophenyl)phenyl] benzoate
CID 45268314
[4-(2,4-difluorophenyl)-2-(morpholine-4-carbonyl)phenyl] benzoate
CID 45268223
[2-(benzylcarbamoyl)-4-(2,4-difluorophenyl)phenyl] 4-chlorobenzoate
CID 66548160
2-acetyloxy-5-(2,4-difluorophenyl)benzoic acid
CID 10447030
[4-(2,4-difluorophenyl)-2-[(2-methoxyphenyl)carbamoyl]phenyl] 4-chlorobenzoate
CID 66547485
[2-[(4-chlorophenyl)carbamoyl]-4-(2,4-difluorophenyl)phenyl] 4-chlorobenzoate
CID 66547484
5-(2,4-difluorophenyl)-2-methylsulfanylcarbonyloxybenzoic acid
CID 144552933
1-O-[2-[2-acetyl-4-(2,4-difluorophenyl)phenoxy]carbonyl-4-(2,4-difluorophenyl)phenyl] 3-O-[4-(2,4-difluorophenyl)-2-[4-(2,4-difluorophenyl)-2-methoxycarbonylphenoxy]carbonylphenyl] propanedioate
CID 59168437
[4-(2,4-difluorophenyl)-2-[(4-methylphenyl)carbamoyl]phenyl] 4-nitrobenzoate
CID 66547823
5-(2,4-difluorophenyl)-2-fluorobenzoic acid
CID 53211194
[4-(2,4-difluorophenyl)-2-ethylsulfanylcarbonylphenyl] acetate
CID 123921466
1-[5-(2,4-difluorophenyl)-2-fluorophenyl]ethanone
CID 175647195

Frequently Asked Questions

What is the IUPAC name of [4-(2,4-difluorophenyl)-2-(dimethylcarbamoyl)phenyl] benzoate?
The IUPAC name of [4-(2,4-difluorophenyl)-2-(dimethylcarbamoyl)phenyl] benzoate (CID 45268306) is [4-(2,4-difluorophenyl)-2-(dimethylcarbamoyl)phenyl] benzoate.
What is the SMILES notation for [4-(2,4-difluorophenyl)-2-(dimethylcarbamoyl)phenyl] benzoate?
The canonical SMILES for [4-(2,4-difluorophenyl)-2-(dimethylcarbamoyl)phenyl] benzoate is CN(C)C(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(=O)c1ccccc1.
What is the InChIKey of [4-(2,4-difluorophenyl)-2-(dimethylcarbamoyl)phenyl] benzoate?
The InChIKey is KIZLRJBXUFJZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2NO3/c1-25(2)21(26)18-12-15(17-10-9-16(23)13-19(17)24)8-11-20(18)28-22(27)14-6-4-3-5-7-14/h3-13H,1-2H3.
What are the key properties of [4-(2,4-difluorophenyl)-2-(dimethylcarbamoyl)phenyl] benzoate?
[4-(2,4-difluorophenyl)-2-(dimethylcarbamoyl)phenyl] benzoate has a molecular weight of 381.38 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,4-difluorophenyl)-2-(dimethylcarbamoyl)phenyl] benzoate is sourced from PubChem (CID 45268306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).