methyl 2-chloro-3-(2-oxoethylcarbamoyl)-4-(trifluoromethoxy)benzoate

C12H9ClF3NO5 — CID 177043636

IUPACmethyl 2-chloro-3-(2-oxoethylcarbamoyl)-4-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1ccc(OC(F)(F)F)c(C(=O)NCC=O)c1Cl
InChIInChI=1S/C12H9ClF3NO5/c1-21-11(20)6-2-3-7(22-12(14,15)16)8(9(6)13)10(19)17-4-5-18/h2-3,5H,4H2,1H3,(H,17,19)
InChIKeyDNQKQJWOAPZWNK-UHFFFAOYSA-N
MW339.65 g/mol
LogP1.95
Rot. Bonds5

About methyl 2-chloro-3-(2-oxoethylcarbamoyl)-4-(trifluoromethoxy)benzoate

methyl 2-chloro-3-(2-oxoethylcarbamoyl)-4-(trifluoromethoxy)benzoate (PubChem CID 177043636) has the molecular formula C12H9ClF3NO5 and a molecular weight of 339.65 g/mol. Its IUPAC name is methyl 2-chloro-3-(2-oxoethylcarbamoyl)-4-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-3-(2-oxoethylcarbamoyl)-4-(trifluoromethoxy)benzoate
PubChem CID177043636
Molecular FormulaC12H9ClF3NO5
Molecular Weight339.65 g/mol
Exact Mass339.01
IUPAC Namemethyl 2-chloro-3-(2-oxoethylcarbamoyl)-4-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1ccc(OC(F)(F)F)c(C(=O)NCC=O)c1Cl
InChIInChI=1S/C12H9ClF3NO5/c1-21-11(20)6-2-3-7(22-12(14,15)16)8(9(6)13)10(19)17-4-5-18/h2-3,5H,4H2,1H3,(H,17,19)
InChIKeyDNQKQJWOAPZWNK-UHFFFAOYSA-N
XLogP1.95
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.65
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-2-chloro-4-(trifluoromethoxy)benzoate
CID 134645548
methyl 2-chloro-3-(5-methyl-1,2-oxazol-3-yl)-4-(trifluoromethoxy)benzoate
CID 177043638
methyl 4-sulfanyl-2-(trifluoromethoxy)benzoate
CID 170999377
methyl 2-chloro-6-(trifluoromethoxy)pyridine-3-carboxylate
CID 171029052
methyl 3-(chloromethyl)-2-cyano-6-(trifluoromethoxy)benzoate
CID 134646475
1-[2-chloro-3-methyl-4-(trifluoromethoxy)phenyl]ethanone
CID 171001667
methyl 3-bromo-2-cyano-4-(trifluoromethoxy)benzoate
CID 134645809
methyl 3-cyano-4-(trifluoromethoxy)-2-(trifluoromethyl)benzoate
CID 134648154
methyl 2-chloro-5-(trifluoromethoxy)pyridine-4-carboxylate
CID 133054057
methyl 5-(difluoromethyl)-2-(trifluoromethoxy)benzoate
CID 170998929
methyl 2-amino-5-chloro-3-(trifluoromethoxy)benzoate
CID 134645546
1-[2-chloro-6-iodo-3-(trifluoromethoxy)phenyl]ethanone
CID 171006044

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-3-(2-oxoethylcarbamoyl)-4-(trifluoromethoxy)benzoate?
The IUPAC name of methyl 2-chloro-3-(2-oxoethylcarbamoyl)-4-(trifluoromethoxy)benzoate (CID 177043636) is methyl 2-chloro-3-(2-oxoethylcarbamoyl)-4-(trifluoromethoxy)benzoate.
What is the SMILES notation for methyl 2-chloro-3-(2-oxoethylcarbamoyl)-4-(trifluoromethoxy)benzoate?
The canonical SMILES for methyl 2-chloro-3-(2-oxoethylcarbamoyl)-4-(trifluoromethoxy)benzoate is COC(=O)c1ccc(OC(F)(F)F)c(C(=O)NCC=O)c1Cl.
What is the InChIKey of methyl 2-chloro-3-(2-oxoethylcarbamoyl)-4-(trifluoromethoxy)benzoate?
The InChIKey is DNQKQJWOAPZWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3NO5/c1-21-11(20)6-2-3-7(22-12(14,15)16)8(9(6)13)10(19)17-4-5-18/h2-3,5H,4H2,1H3,(H,17,19).
What are the key properties of methyl 2-chloro-3-(2-oxoethylcarbamoyl)-4-(trifluoromethoxy)benzoate?
methyl 2-chloro-3-(2-oxoethylcarbamoyl)-4-(trifluoromethoxy)benzoate has a molecular weight of 339.65 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-3-(2-oxoethylcarbamoyl)-4-(trifluoromethoxy)benzoate is sourced from PubChem (CID 177043636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).