[2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate

C17H15ClN2O5 — CID 7864589

IUPAC[2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
SMILESCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc(Cl)cc2N)cc1
InChIInChI=1S/C17H15ClN2O5/c1-24-16(22)10-2-5-12(6-3-10)20-15(21)9-25-17(23)13-7-4-11(18)8-14(13)19/h2-8H,9,19H2,1H3,(H,20,21)
InChIKeyDMLPUTWFZJSLRM-UHFFFAOYSA-N
MW362.77 g/mol
LogP2.50
Rot. Bonds5

About [2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate

[2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate (PubChem CID 7864589) has the molecular formula C17H15ClN2O5 and a molecular weight of 362.77 g/mol. Its IUPAC name is [2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate.

Molecular Properties

Compound Name[2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
PubChem CID7864589
Molecular FormulaC17H15ClN2O5
Molecular Weight362.77 g/mol
Exact Mass362.07
IUPAC Name[2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
SMILESCOC(=O)c1ccc(NC(=O)COC(=O)c2ccc(Cl)cc2N)cc1
InChIInChI=1S/C17H15ClN2O5/c1-24-16(22)10-2-5-12(6-3-10)20-15(21)9-25-17(23)13-7-4-11(18)8-14(13)19/h2-8H,9,19H2,1H3,(H,20,21)
InChIKeyDMLPUTWFZJSLRM-UHFFFAOYSA-N
XLogP2.50
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.77
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-carbamoylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 2348332
[2-(4-acetamidoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864627
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7509050
[2-(4-cyanoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864602
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7630703
[2-(3-ethylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 2513141
4-O-[2-(3,5-dichloroanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7296675
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2-amino-4-chlorobenzoate
CID 24661458
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7509015
[2-(4-ethylanilino)-2-oxoethyl] 2-amino-5-chlorobenzoate
CID 7472473
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-chloro-2-fluorobenzoate
CID 8664457
[2-(4-methylanilino)-2-oxoethyl] 2,4-dichlorobenzoate
CID 2715251

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate?
The IUPAC name of [2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate (CID 7864589) is [2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate.
What is the SMILES notation for [2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate?
The canonical SMILES for [2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate is COC(=O)c1ccc(NC(=O)COC(=O)c2ccc(Cl)cc2N)cc1.
What is the InChIKey of [2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate?
The InChIKey is DMLPUTWFZJSLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O5/c1-24-16(22)10-2-5-12(6-3-10)20-15(21)9-25-17(23)13-7-4-11(18)8-14(13)19/h2-8H,9,19H2,1H3,(H,20,21).
What are the key properties of [2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate?
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate has a molecular weight of 362.77 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate is sourced from PubChem (CID 7864589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).