[4-[methyl-(4-methylbenzoyl)amino]phenyl] 3,4-difluorobenzoate

C22H17F2NO3 — CID 33186533

IUPAC[4-[methyl-(4-methylbenzoyl)amino]phenyl] 3,4-difluorobenzoate
SMILESCc1ccc(C(=O)N(C)c2ccc(OC(=O)c3ccc(F)c(F)c3)cc2)cc1
InChIInChI=1S/C22H17F2NO3/c1-14-3-5-15(6-4-14)21(26)25(2)17-8-10-18(11-9-17)28-22(27)16-7-12-19(23)20(24)13-16/h3-13H,1-2H3
InChIKeyWOYKCURZZYJKDH-UHFFFAOYSA-N
MW381.38 g/mol
LogP4.77
Rot. Bonds4

About [4-[methyl-(4-methylbenzoyl)amino]phenyl] 3,4-difluorobenzoate

[4-[methyl-(4-methylbenzoyl)amino]phenyl] 3,4-difluorobenzoate (PubChem CID 33186533) has the molecular formula C22H17F2NO3 and a molecular weight of 381.38 g/mol. Its IUPAC name is [4-[methyl-(4-methylbenzoyl)amino]phenyl] 3,4-difluorobenzoate.

Molecular Properties

Compound Name[4-[methyl-(4-methylbenzoyl)amino]phenyl] 3,4-difluorobenzoate
PubChem CID33186533
Molecular FormulaC22H17F2NO3
Molecular Weight381.38 g/mol
Exact Mass381.12
IUPAC Name[4-[methyl-(4-methylbenzoyl)amino]phenyl] 3,4-difluorobenzoate
SMILESCc1ccc(C(=O)N(C)c2ccc(OC(=O)c3ccc(F)c(F)c3)cc2)cc1
InChIInChI=1S/C22H17F2NO3/c1-14-3-5-15(6-4-14)21(26)25(2)17-8-10-18(11-9-17)28-22(27)16-7-12-19(23)20(24)13-16/h3-13H,1-2H3
InChIKeyWOYKCURZZYJKDH-UHFFFAOYSA-N
XLogP4.77
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 ≤ 54.77
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

[4-[methyl-(4-methylbenzoyl)amino]phenyl] pyridine-4-carboxylate
CID 60594547
3-fluoro-N,4-dimethyl-N-(4-methylphenyl)benzamide
CID 52851115
[4-[methyl-(4-methylbenzoyl)amino]phenyl] 4-nitrobenzoate
CID 33186021
N-[4-[acetyl(methyl)amino]phenyl]-3,4-difluoro-N-methylbenzamide
CID 113094861
N-(4-fluorophenyl)-N,4-dimethylbenzamide
CID 90825251
N-(4-aminophenyl)-3,4-difluoro-N-methylbenzamide
CID 28894090
[4-[methyl-(4-methylbenzoyl)amino]phenyl] 2-(4-chlorophenyl)acetate
CID 33186337
[4-[methyl-(4-methylbenzoyl)amino]phenyl] 1-benzofuran-2-carboxylate
CID 33186848
[4-[methyl-(4-methylbenzoyl)amino]phenyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 55383566
[4-[methyl-(4-methylbenzoyl)amino]phenyl] 2-(4-methylphenoxy)propanoate
CID 55383634
[4-[methyl-(4-methylbenzoyl)amino]phenyl] 3-(cyclopropylsulfamoyl)benzoate
CID 55383614
[4-[methyl-(4-methylbenzoyl)amino]phenyl] 2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxylate
CID 55865780

Frequently Asked Questions

What is the IUPAC name of [4-[methyl-(4-methylbenzoyl)amino]phenyl] 3,4-difluorobenzoate?
The IUPAC name of [4-[methyl-(4-methylbenzoyl)amino]phenyl] 3,4-difluorobenzoate (CID 33186533) is [4-[methyl-(4-methylbenzoyl)amino]phenyl] 3,4-difluorobenzoate.
What is the SMILES notation for [4-[methyl-(4-methylbenzoyl)amino]phenyl] 3,4-difluorobenzoate?
The canonical SMILES for [4-[methyl-(4-methylbenzoyl)amino]phenyl] 3,4-difluorobenzoate is Cc1ccc(C(=O)N(C)c2ccc(OC(=O)c3ccc(F)c(F)c3)cc2)cc1.
What is the InChIKey of [4-[methyl-(4-methylbenzoyl)amino]phenyl] 3,4-difluorobenzoate?
The InChIKey is WOYKCURZZYJKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2NO3/c1-14-3-5-15(6-4-14)21(26)25(2)17-8-10-18(11-9-17)28-22(27)16-7-12-19(23)20(24)13-16/h3-13H,1-2H3.
What are the key properties of [4-[methyl-(4-methylbenzoyl)amino]phenyl] 3,4-difluorobenzoate?
[4-[methyl-(4-methylbenzoyl)amino]phenyl] 3,4-difluorobenzoate has a molecular weight of 381.38 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[methyl-(4-methylbenzoyl)amino]phenyl] 3,4-difluorobenzoate is sourced from PubChem (CID 33186533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).