methyl 4-[[(2-chloro-4,5-difluorobenzoyl)amino]methyl]benzoate

C16H12ClF2NO3 — CID 4810749

IUPACmethyl 4-[[(2-chloro-4,5-difluorobenzoyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)c2cc(F)c(F)cc2Cl)cc1
InChIInChI=1S/C16H12ClF2NO3/c1-23-16(22)10-4-2-9(3-5-10)8-20-15(21)11-6-13(18)14(19)7-12(11)17/h2-7H,8H2,1H3,(H,20,21)
InChIKeyKZWWXJMMHZIQKH-UHFFFAOYSA-N
MW339.73 g/mol
LogP3.33
Rot. Bonds4

About methyl 4-[[(2-chloro-4,5-difluorobenzoyl)amino]methyl]benzoate

methyl 4-[[(2-chloro-4,5-difluorobenzoyl)amino]methyl]benzoate (PubChem CID 4810749) has the molecular formula C16H12ClF2NO3 and a molecular weight of 339.73 g/mol. Its IUPAC name is methyl 4-[[(2-chloro-4,5-difluorobenzoyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2-chloro-4,5-difluorobenzoyl)amino]methyl]benzoate
PubChem CID4810749
Molecular FormulaC16H12ClF2NO3
Molecular Weight339.73 g/mol
Exact Mass339.05
IUPAC Namemethyl 4-[[(2-chloro-4,5-difluorobenzoyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)c2cc(F)c(F)cc2Cl)cc1
InChIInChI=1S/C16H12ClF2NO3/c1-23-16(22)10-4-2-9(3-5-10)8-20-15(21)11-6-13(18)14(19)7-12(11)17/h2-7H,8H2,1H3,(H,20,21)
InChIKeyKZWWXJMMHZIQKH-UHFFFAOYSA-N
XLogP3.33
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.73
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

5-[[(2-chloro-4,5-difluorobenzoyl)amino]methyl]-2-methoxybenzoic acid
CID 45384785
methyl 4-[[(3-chloro-4-fluorophenyl)methylamino]methyl]benzoate
CID 62537765
2,4-dichloro-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-fluorobenzamide
CID 26953077
methyl 4-[[(2,4-dichloro-5-fluorobenzoyl)-methylamino]methyl]benzoate
CID 37415657
4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoic acid;methyl 4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoate
CID 162055040
2-chloro-4,5-difluoro-N-[[2-(hydroxymethyl)phenyl]methyl]benzamide
CID 110909050
N-[(3-chloro-4-fluorophenyl)methyl]-4-ethylbenzamide
CID 71822306
methyl 4-[[(4-acetylbenzoyl)amino]methyl]benzoate
CID 163207822
methyl 4-[[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]methyl]benzoate
CID 18200158
methyl 4-[[[2-chloro-5-[methyl(phenyl)sulfamoyl]benzoyl]amino]methyl]benzoate
CID 2334810
methyl 4-[[(2-chloro-6-fluorophenyl)carbamoylamino]methyl]benzoate
CID 108896675
methyl 4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]benzoate
CID 70947798

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2-chloro-4,5-difluorobenzoyl)amino]methyl]benzoate?
The IUPAC name of methyl 4-[[(2-chloro-4,5-difluorobenzoyl)amino]methyl]benzoate (CID 4810749) is methyl 4-[[(2-chloro-4,5-difluorobenzoyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(2-chloro-4,5-difluorobenzoyl)amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(2-chloro-4,5-difluorobenzoyl)amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)c2cc(F)c(F)cc2Cl)cc1.
What is the InChIKey of methyl 4-[[(2-chloro-4,5-difluorobenzoyl)amino]methyl]benzoate?
The InChIKey is KZWWXJMMHZIQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF2NO3/c1-23-16(22)10-4-2-9(3-5-10)8-20-15(21)11-6-13(18)14(19)7-12(11)17/h2-7H,8H2,1H3,(H,20,21).
What are the key properties of methyl 4-[[(2-chloro-4,5-difluorobenzoyl)amino]methyl]benzoate?
methyl 4-[[(2-chloro-4,5-difluorobenzoyl)amino]methyl]benzoate has a molecular weight of 339.73 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2-chloro-4,5-difluorobenzoyl)amino]methyl]benzoate is sourced from PubChem (CID 4810749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).