acetyl 2-(2,6-dichloroanilino)-3-methylbenzoate

C16H13Cl2NO3 — CID 174742903

IUPACacetyl 2-(2,6-dichloroanilino)-3-methylbenzoate
SMILESCC(=O)OC(=O)c1cccc(C)c1Nc1c(Cl)cccc1Cl
InChIInChI=1S/C16H13Cl2NO3/c1-9-5-3-6-11(16(21)22-10(2)20)14(9)19-15-12(17)7-4-8-13(15)18/h3-8,19H,1-2H3
InChIKeyFLSGWNIWMPTBGX-UHFFFAOYSA-N
MW338.19 g/mol
LogP4.75
Rot. Bonds3

About acetyl 2-(2,6-dichloroanilino)-3-methylbenzoate

acetyl 2-(2,6-dichloroanilino)-3-methylbenzoate (PubChem CID 174742903) has the molecular formula C16H13Cl2NO3 and a molecular weight of 338.19 g/mol. Its IUPAC name is acetyl 2-(2,6-dichloroanilino)-3-methylbenzoate.

Molecular Properties

Compound Nameacetyl 2-(2,6-dichloroanilino)-3-methylbenzoate
PubChem CID174742903
Molecular FormulaC16H13Cl2NO3
Molecular Weight338.19 g/mol
Exact Mass337.03
IUPAC Nameacetyl 2-(2,6-dichloroanilino)-3-methylbenzoate
SMILESCC(=O)OC(=O)c1cccc(C)c1Nc1c(Cl)cccc1Cl
InChIInChI=1S/C16H13Cl2NO3/c1-9-5-3-6-11(16(21)22-10(2)20)14(9)19-15-12(17)7-4-8-13(15)18/h3-8,19H,1-2H3
InChIKeyFLSGWNIWMPTBGX-UHFFFAOYSA-N
XLogP4.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.19
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloro-6-methylanilino)-3-fluorobenzoic acid
CID 66257062
methyl 3-amino-2-(2,6-dichloroanilino)benzoate
CID 115935177
methyl 4-(2,6-dichloroanilino)-5-methylthiophene-3-carboxylate
CID 56999266
methyl 3-(2,6-dichloroanilino)-4-methylthiophene-2-carboxylate
CID 57017185
acetyl 2-iodo-3-methylbenzoate
CID 175057557
ethyl 3-chloro-2-(methylamino)benzoate
CID 23093512
acetyl 2,3-difluorobenzoate
CID 150014142
1-[2-(chloroamino)-3-methylphenyl]ethanone
CID 141131299
ethyl 2-amino-3-(2,6-dichloroanilino)benzoate
CID 115546399
2,6-dichloro-N-(2-chloro-6-methylphenyl)benzamide
CID 4548334
sodium;[2-(2,6-dichloroanilino)phenyl] acetate;hydride
CID 173055084
(2,3-dichlorobenzoyl) 2,3-dichlorobenzoate
CID 20714991

Frequently Asked Questions

What is the IUPAC name of acetyl 2-(2,6-dichloroanilino)-3-methylbenzoate?
The IUPAC name of acetyl 2-(2,6-dichloroanilino)-3-methylbenzoate (CID 174742903) is acetyl 2-(2,6-dichloroanilino)-3-methylbenzoate.
What is the SMILES notation for acetyl 2-(2,6-dichloroanilino)-3-methylbenzoate?
The canonical SMILES for acetyl 2-(2,6-dichloroanilino)-3-methylbenzoate is CC(=O)OC(=O)c1cccc(C)c1Nc1c(Cl)cccc1Cl.
What is the InChIKey of acetyl 2-(2,6-dichloroanilino)-3-methylbenzoate?
The InChIKey is FLSGWNIWMPTBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2NO3/c1-9-5-3-6-11(16(21)22-10(2)20)14(9)19-15-12(17)7-4-8-13(15)18/h3-8,19H,1-2H3.
What are the key properties of acetyl 2-(2,6-dichloroanilino)-3-methylbenzoate?
acetyl 2-(2,6-dichloroanilino)-3-methylbenzoate has a molecular weight of 338.19 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2-(2,6-dichloroanilino)-3-methylbenzoate is sourced from PubChem (CID 174742903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).