[2-(2,4-dimethylphenyl)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate

C17H15Cl2NO3 — CID 7864776

IUPAC[2-(2,4-dimethylphenyl)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
SMILESCc1ccc(C(=O)COC(=O)c2cc(Cl)cc(Cl)c2N)c(C)c1
InChIInChI=1S/C17H15Cl2NO3/c1-9-3-4-12(10(2)5-9)15(21)8-23-17(22)13-6-11(18)7-14(19)16(13)20/h3-7H,8,20H2,1-2H3
InChIKeyCIMTUDLIWAHGQX-UHFFFAOYSA-N
MW352.22 g/mol
LogP4.23
Rot. Bonds4

About [2-(2,4-dimethylphenyl)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate

[2-(2,4-dimethylphenyl)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate (PubChem CID 7864776) has the molecular formula C17H15Cl2NO3 and a molecular weight of 352.22 g/mol. Its IUPAC name is [2-(2,4-dimethylphenyl)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate.

Molecular Properties

Compound Name[2-(2,4-dimethylphenyl)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
PubChem CID7864776
Molecular FormulaC17H15Cl2NO3
Molecular Weight352.22 g/mol
Exact Mass351.04
IUPAC Name[2-(2,4-dimethylphenyl)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
SMILESCc1ccc(C(=O)COC(=O)c2cc(Cl)cc(Cl)c2N)c(C)c1
InChIInChI=1S/C17H15Cl2NO3/c1-9-3-4-12(10(2)5-9)15(21)8-23-17(22)13-6-11(18)7-14(19)16(13)20/h3-7H,8,20H2,1-2H3
InChIKeyCIMTUDLIWAHGQX-UHFFFAOYSA-N
XLogP4.23
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.22
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,5-diethylphenyl)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 7864701
ethyl 2-amino-3,5-dichlorobenzoate
CID 15087809
[2-(4-acetamidophenyl)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 7754563
[2-(2,4-dimethylphenyl)-2-oxoethyl] 2-phenylbenzoate
CID 7229156
[2-(2,4-dimethylphenyl)-2-oxoethyl] 4-chloropyridine-2-carboxylate
CID 8905380
[2-(2,4-dimethylphenyl)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 7870764
[2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 3570784
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 7864829
[2-(2,4-dimethylphenyl)-2-oxoethyl] naphthalene-1-carboxylate
CID 7785268
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-chlorobenzoate
CID 882294
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 2620423
[2-(2,4-dimethylphenyl)-2-oxoethyl] 4-benzoylbenzoate
CID 2569453

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethylphenyl)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate?
The IUPAC name of [2-(2,4-dimethylphenyl)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate (CID 7864776) is [2-(2,4-dimethylphenyl)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate.
What is the SMILES notation for [2-(2,4-dimethylphenyl)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate?
The canonical SMILES for [2-(2,4-dimethylphenyl)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate is Cc1ccc(C(=O)COC(=O)c2cc(Cl)cc(Cl)c2N)c(C)c1.
What is the InChIKey of [2-(2,4-dimethylphenyl)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate?
The InChIKey is CIMTUDLIWAHGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2NO3/c1-9-3-4-12(10(2)5-9)15(21)8-23-17(22)13-6-11(18)7-14(19)16(13)20/h3-7H,8,20H2,1-2H3.
What are the key properties of [2-(2,4-dimethylphenyl)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate?
[2-(2,4-dimethylphenyl)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate has a molecular weight of 352.22 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethylphenyl)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate is sourced from PubChem (CID 7864776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).