[4-bromo-2-[[(2-chlorobenzoyl)amino]methyl]-6-methylphenyl] 4-fluorobenzoate

C22H16BrClFNO3 — CID 122661330

IUPAC[4-bromo-2-[[(2-chlorobenzoyl)amino]methyl]-6-methylphenyl] 4-fluorobenzoate
SMILESCc1cc(Br)cc(CNC(=O)c2ccccc2Cl)c1OC(=O)c1ccc(F)cc1
InChIInChI=1S/C22H16BrClFNO3/c1-13-10-16(23)11-15(12-26-21(27)18-4-2-3-5-19(18)24)20(13)29-22(28)14-6-8-17(25)9-7-14/h2-11H,12H2,1H3,(H,26,27)
InChIKeyPUTLSKLYULEWOT-UHFFFAOYSA-N
MW476.73 g/mol
LogP5.70
Rot. Bonds5

About [4-bromo-2-[[(2-chlorobenzoyl)amino]methyl]-6-methylphenyl] 4-fluorobenzoate

[4-bromo-2-[[(2-chlorobenzoyl)amino]methyl]-6-methylphenyl] 4-fluorobenzoate (PubChem CID 122661330) has the molecular formula C22H16BrClFNO3 and a molecular weight of 476.73 g/mol. Its IUPAC name is [4-bromo-2-[[(2-chlorobenzoyl)amino]methyl]-6-methylphenyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[4-bromo-2-[[(2-chlorobenzoyl)amino]methyl]-6-methylphenyl] 4-fluorobenzoate
PubChem CID122661330
Molecular FormulaC22H16BrClFNO3
Molecular Weight476.73 g/mol
Exact Mass475.00
IUPAC Name[4-bromo-2-[[(2-chlorobenzoyl)amino]methyl]-6-methylphenyl] 4-fluorobenzoate
SMILESCc1cc(Br)cc(CNC(=O)c2ccccc2Cl)c1OC(=O)c1ccc(F)cc1
InChIInChI=1S/C22H16BrClFNO3/c1-13-10-16(23)11-15(12-26-21(27)18-4-2-3-5-19(18)24)20(13)29-22(28)14-6-8-17(25)9-7-14/h2-11H,12H2,1H3,(H,26,27)
InChIKeyPUTLSKLYULEWOT-UHFFFAOYSA-N
XLogP5.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.73
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2,4-dibromo-6-[[(2-chlorobenzoyl)amino]methyl]phenyl] 2-phenoxyacetate
CID 2835899
(4-bromo-2,6-dimethylphenyl) 3,4-dichlorobenzoate
CID 19181611
2-chloro-N-[(2-fluorophenyl)methyl]benzamide
CID 5082380
(4-carbonochloridoyl-2,6-dimethylphenyl) 4-fluorobenzoate
CID 129450729
N-[(2-bromophenyl)methyl]-5-fluoro-2-methylbenzamide
CID 55025566
3-bromo-5-fluoro-N-[(2-methoxyphenyl)methyl]benzamide
CID 110410177
[2,4-dibromo-6-[[(2-nitrobenzoyl)amino]methyl]phenyl] 2-cyanobenzoate
CID 134693831
N-[(5-bromo-2-fluorophenyl)methyl]-4-fluorobenzamide
CID 46460791
2-chloro-N-[3-[(2-methylphenyl)methylamino]-3-oxopropyl]benzamide
CID 9104877
N-[(2-chlorophenyl)methyl]-4-hydroxy-2-methylbenzamide
CID 103863466
2-bromo-N-[(5-bromo-2-fluorophenyl)methyl]-3-methylbenzamide
CID 103853140
2,5-difluoro-N-[(2-methylphenyl)methyl]benzamide
CID 30500868

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[(2-chlorobenzoyl)amino]methyl]-6-methylphenyl] 4-fluorobenzoate?
The IUPAC name of [4-bromo-2-[[(2-chlorobenzoyl)amino]methyl]-6-methylphenyl] 4-fluorobenzoate (CID 122661330) is [4-bromo-2-[[(2-chlorobenzoyl)amino]methyl]-6-methylphenyl] 4-fluorobenzoate.
What is the SMILES notation for [4-bromo-2-[[(2-chlorobenzoyl)amino]methyl]-6-methylphenyl] 4-fluorobenzoate?
The canonical SMILES for [4-bromo-2-[[(2-chlorobenzoyl)amino]methyl]-6-methylphenyl] 4-fluorobenzoate is Cc1cc(Br)cc(CNC(=O)c2ccccc2Cl)c1OC(=O)c1ccc(F)cc1.
What is the InChIKey of [4-bromo-2-[[(2-chlorobenzoyl)amino]methyl]-6-methylphenyl] 4-fluorobenzoate?
The InChIKey is PUTLSKLYULEWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrClFNO3/c1-13-10-16(23)11-15(12-26-21(27)18-4-2-3-5-19(18)24)20(13)29-22(28)14-6-8-17(25)9-7-14/h2-11H,12H2,1H3,(H,26,27).
What are the key properties of [4-bromo-2-[[(2-chlorobenzoyl)amino]methyl]-6-methylphenyl] 4-fluorobenzoate?
[4-bromo-2-[[(2-chlorobenzoyl)amino]methyl]-6-methylphenyl] 4-fluorobenzoate has a molecular weight of 476.73 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[[(2-chlorobenzoyl)amino]methyl]-6-methylphenyl] 4-fluorobenzoate is sourced from PubChem (CID 122661330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).