methyl 3-[(4-chloro-2-fluorobenzoyl)amino]-2-methylbenzoate

C16H13ClFNO3 — CID 94002452

IUPACmethyl 3-[(4-chloro-2-fluorobenzoyl)amino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc(Cl)cc2F)c1C
InChIInChI=1S/C16H13ClFNO3/c1-9-11(16(21)22-2)4-3-5-14(9)19-15(20)12-7-6-10(17)8-13(12)18/h3-8H,1-2H3,(H,19,20)
InChIKeyJBDCGZUNPBFNPN-UHFFFAOYSA-N
MW321.74 g/mol
LogP3.83
Rot. Bonds3

About methyl 3-[(4-chloro-2-fluorobenzoyl)amino]-2-methylbenzoate

methyl 3-[(4-chloro-2-fluorobenzoyl)amino]-2-methylbenzoate (PubChem CID 94002452) has the molecular formula C16H13ClFNO3 and a molecular weight of 321.74 g/mol. Its IUPAC name is methyl 3-[(4-chloro-2-fluorobenzoyl)amino]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(4-chloro-2-fluorobenzoyl)amino]-2-methylbenzoate
PubChem CID94002452
Molecular FormulaC16H13ClFNO3
Molecular Weight321.74 g/mol
Exact Mass321.06
IUPAC Namemethyl 3-[(4-chloro-2-fluorobenzoyl)amino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc(Cl)cc2F)c1C
InChIInChI=1S/C16H13ClFNO3/c1-9-11(16(21)22-2)4-3-5-14(9)19-15(20)12-7-6-10(17)8-13(12)18/h3-8H,1-2H3,(H,19,20)
InChIKeyJBDCGZUNPBFNPN-UHFFFAOYSA-N
XLogP3.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.74
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[(4-chlorobenzoyl)amino]-2-methylbenzoate
CID 956522
methyl 2-[(5-chloro-2-methylbenzoyl)amino]benzoate
CID 115532221
methyl 3-[(2,4-dichlorobenzoyl)amino]-2-hydroxybenzoate
CID 108745807
methyl 2-methyl-3-[(2-methylsulfanylbenzoyl)amino]benzoate
CID 2980681
methyl 3-[[2-chloro-4-(methanesulfonamido)benzoyl]amino]-2-methylbenzoate
CID 99957500
methyl 2-[(2-bromo-4-chlorobenzoyl)amino]benzoate
CID 103763170
dimethyl 5-[(4-chloro-2-fluorobenzoyl)amino]benzene-1,3-dicarboxylate
CID 26586202
methyl 3-[[2-(2,4-dichlorophenoxy)acetyl]amino]-2-methylbenzoate
CID 2208364
methyl 2-[(2,5-dichlorophenyl)carbamoyl]benzoate
CID 108785394
methyl 3-[[2-(methanesulfonamido)benzoyl]amino]-2-methylbenzoate
CID 2974111
methyl 2-[(2-chloro-4-fluorobenzoyl)amino]benzoate
CID 17418027
N-(5-chloro-2-fluorophenyl)-2-fluoro-4-methylbenzamide
CID 79770803

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-chloro-2-fluorobenzoyl)amino]-2-methylbenzoate?
The IUPAC name of methyl 3-[(4-chloro-2-fluorobenzoyl)amino]-2-methylbenzoate (CID 94002452) is methyl 3-[(4-chloro-2-fluorobenzoyl)amino]-2-methylbenzoate.
What is the SMILES notation for methyl 3-[(4-chloro-2-fluorobenzoyl)amino]-2-methylbenzoate?
The canonical SMILES for methyl 3-[(4-chloro-2-fluorobenzoyl)amino]-2-methylbenzoate is COC(=O)c1cccc(NC(=O)c2ccc(Cl)cc2F)c1C.
What is the InChIKey of methyl 3-[(4-chloro-2-fluorobenzoyl)amino]-2-methylbenzoate?
The InChIKey is JBDCGZUNPBFNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFNO3/c1-9-11(16(21)22-2)4-3-5-14(9)19-15(20)12-7-6-10(17)8-13(12)18/h3-8H,1-2H3,(H,19,20).
What are the key properties of methyl 3-[(4-chloro-2-fluorobenzoyl)amino]-2-methylbenzoate?
methyl 3-[(4-chloro-2-fluorobenzoyl)amino]-2-methylbenzoate has a molecular weight of 321.74 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-chloro-2-fluorobenzoyl)amino]-2-methylbenzoate is sourced from PubChem (CID 94002452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).