methyl 4-[4-[(2-chloro-6-fluorobenzoyl)amino]anilino]benzoate

C21H16ClFN2O3 — CID 112988576

IUPACmethyl 4-[4-[(2-chloro-6-fluorobenzoyl)amino]anilino]benzoate
SMILESCOC(=O)c1ccc(Nc2ccc(NC(=O)c3c(F)cccc3Cl)cc2)cc1
InChIInChI=1S/C21H16ClFN2O3/c1-28-21(27)13-5-7-14(8-6-13)24-15-9-11-16(12-10-15)25-20(26)19-17(22)3-2-4-18(19)23/h2-12,24H,1H3,(H,25,26)
InChIKeyCVPMYSOLWPOJGV-UHFFFAOYSA-N
MW398.82 g/mol
LogP5.26
Rot. Bonds5

About methyl 4-[4-[(2-chloro-6-fluorobenzoyl)amino]anilino]benzoate

methyl 4-[4-[(2-chloro-6-fluorobenzoyl)amino]anilino]benzoate (PubChem CID 112988576) has the molecular formula C21H16ClFN2O3 and a molecular weight of 398.82 g/mol. Its IUPAC name is methyl 4-[4-[(2-chloro-6-fluorobenzoyl)amino]anilino]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[(2-chloro-6-fluorobenzoyl)amino]anilino]benzoate
PubChem CID112988576
Molecular FormulaC21H16ClFN2O3
Molecular Weight398.82 g/mol
Exact Mass398.08
IUPAC Namemethyl 4-[4-[(2-chloro-6-fluorobenzoyl)amino]anilino]benzoate
SMILESCOC(=O)c1ccc(Nc2ccc(NC(=O)c3c(F)cccc3Cl)cc2)cc1
InChIInChI=1S/C21H16ClFN2O3/c1-28-21(27)13-5-7-14(8-6-13)24-15-9-11-16(12-10-15)25-20(26)19-17(22)3-2-4-18(19)23/h2-12,24H,1H3,(H,25,26)
InChIKeyCVPMYSOLWPOJGV-UHFFFAOYSA-N
XLogP5.26
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.82
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-6-fluoro-N-[4-[(2-methoxyphenyl)carbamoyl]phenyl]benzamide
CID 26522627
ethyl 4-[[2-[(2-chloro-6-fluorobenzoyl)amino]acetyl]amino]benzoate
CID 113000785
N-[4-(2-acetamidoethylcarbamoyl)phenyl]-2-chloro-6-fluorobenzamide
CID 121062127
N-[4-(aminomethyl)phenyl]-2-chloro-6-fluorobenzamide
CID 28754405
methyl 4-[[2-(aminomethyl)-5-[(2-chloro-6-fluorobenzoyl)amino]phenyl]sulfamoyl]benzoate
CID 90088546
2-chloro-N-(3,4-dichlorophenyl)-6-fluorobenzamide
CID 26085744
2-chloro-6-fluoro-N-pyridin-4-ylbenzamide
CID 25236808
3-[(2-chloro-6-fluorobenzoyl)amino]benzoyl chloride
CID 23150024
N-[6-(4-acetamidoanilino)pyridazin-3-yl]-2-chloro-6-fluorobenzamide
CID 113049303
N-[4-(butan-2-ylamino)phenyl]-2-chloro-6-fluorobenzamide
CID 112980490
methyl 4-[(2-chloro-6-fluorophenyl)methylamino]benzoate
CID 43087990
2-chloro-6-fluoro-N-(3-hydroxy-4-methylphenyl)benzamide
CID 64793467

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(2-chloro-6-fluorobenzoyl)amino]anilino]benzoate?
The IUPAC name of methyl 4-[4-[(2-chloro-6-fluorobenzoyl)amino]anilino]benzoate (CID 112988576) is methyl 4-[4-[(2-chloro-6-fluorobenzoyl)amino]anilino]benzoate.
What is the SMILES notation for methyl 4-[4-[(2-chloro-6-fluorobenzoyl)amino]anilino]benzoate?
The canonical SMILES for methyl 4-[4-[(2-chloro-6-fluorobenzoyl)amino]anilino]benzoate is COC(=O)c1ccc(Nc2ccc(NC(=O)c3c(F)cccc3Cl)cc2)cc1.
What is the InChIKey of methyl 4-[4-[(2-chloro-6-fluorobenzoyl)amino]anilino]benzoate?
The InChIKey is CVPMYSOLWPOJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN2O3/c1-28-21(27)13-5-7-14(8-6-13)24-15-9-11-16(12-10-15)25-20(26)19-17(22)3-2-4-18(19)23/h2-12,24H,1H3,(H,25,26).
What are the key properties of methyl 4-[4-[(2-chloro-6-fluorobenzoyl)amino]anilino]benzoate?
methyl 4-[4-[(2-chloro-6-fluorobenzoyl)amino]anilino]benzoate has a molecular weight of 398.82 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(2-chloro-6-fluorobenzoyl)amino]anilino]benzoate is sourced from PubChem (CID 112988576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).