[2-(4-chlorophenyl)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate

C16H13Cl2NO4 — CID 2584162

IUPAC[2-(4-chlorophenyl)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)OCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H13Cl2NO4/c1-22-15-7-13(19)12(18)6-11(15)16(21)23-8-14(20)9-2-4-10(17)5-3-9/h2-7H,8,19H2,1H3
InChIKeyLVMBXDGGPUSJFH-UHFFFAOYSA-N
MW354.19 g/mol
LogP3.62
Rot. Bonds5

About [2-(4-chlorophenyl)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate

[2-(4-chlorophenyl)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate (PubChem CID 2584162) has the molecular formula C16H13Cl2NO4 and a molecular weight of 354.19 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
PubChem CID2584162
Molecular FormulaC16H13Cl2NO4
Molecular Weight354.19 g/mol
Exact Mass353.02
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)OCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H13Cl2NO4/c1-22-15-7-13(19)12(18)6-11(15)16(21)23-8-14(20)9-2-4-10(17)5-3-9/h2-7H,8,19H2,1H3
InChIKeyLVMBXDGGPUSJFH-UHFFFAOYSA-N
XLogP3.62
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.19
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 7875123
[2-(3,4-dichlorophenyl)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2336407
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 7414531
[2-(4-chlorophenyl)-2-oxoethyl] 5-chloro-4-(1,3-dioxoisoindol-2-yl)-2-methoxybenzoate
CID 126184398
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2,4,5-trimethoxybenzoate
CID 8753743
(2-oxo-2-pyrrolidin-1-ylethyl) 4-amino-5-chloro-2-methoxybenzoate
CID 2371999
[2-(4-chlorophenyl)-2-oxoethyl] 2-chlorobenzoate
CID 587174
[2-(2-fluoroanilino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 2570793
[2-(azepan-1-yl)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 4828916
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 2367730
[2-(4-methoxyphenyl)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 7376931
2-(dimethylamino)ethyl 4-amino-5-chloro-2-methoxybenzoate
CID 10802184

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate?
The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate (CID 2584162) is [2-(4-chlorophenyl)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate is COc1cc(N)c(Cl)cc1C(=O)OCC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate?
The InChIKey is LVMBXDGGPUSJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2NO4/c1-22-15-7-13(19)12(18)6-11(15)16(21)23-8-14(20)9-2-4-10(17)5-3-9/h2-7H,8,19H2,1H3.
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate?
[2-(4-chlorophenyl)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate has a molecular weight of 354.19 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate is sourced from PubChem (CID 2584162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).