[2-(3,4-dichloroanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate

C16H14Cl2N2O4 — CID 53269931

IUPAC[2-(3,4-dichloroanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)c(Cl)c2)cc1N
InChIInChI=1S/C16H14Cl2N2O4/c1-23-14-5-2-9(6-13(14)19)16(22)24-8-15(21)20-10-3-4-11(17)12(18)7-10/h2-7H,8,19H2,1H3,(H,20,21)
InChIKeyBKUJAGMYHDTQNX-UHFFFAOYSA-N
MW369.20 g/mol
LogP3.38
Rot. Bonds5

About [2-(3,4-dichloroanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate

[2-(3,4-dichloroanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate (PubChem CID 53269931) has the molecular formula C16H14Cl2N2O4 and a molecular weight of 369.20 g/mol. Its IUPAC name is [2-(3,4-dichloroanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate.

Molecular Properties

Compound Name[2-(3,4-dichloroanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate
PubChem CID53269931
Molecular FormulaC16H14Cl2N2O4
Molecular Weight369.20 g/mol
Exact Mass368.03
IUPAC Name[2-(3,4-dichloroanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)c(Cl)c2)cc1N
InChIInChI=1S/C16H14Cl2N2O4/c1-23-14-5-2-9(6-13(14)19)16(22)24-8-15(21)20-10-3-4-11(17)12(18)7-10/h2-7H,8,19H2,1H3,(H,20,21)
InChIKeyBKUJAGMYHDTQNX-UHFFFAOYSA-N
XLogP3.38
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.20
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,4-dichloroanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 8702259
[2-(4-methoxyanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate
CID 53270028
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate
CID 53269984
[2-(3-methylanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate
CID 53269959
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 2391050
5-[[2-(3-amino-4-methoxybenzoyl)oxyacetyl]amino]-2-hydroxybenzoic acid
CID 53269993
[2-(3,4-dichloroanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 2356788
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-chloro-4-fluorobenzoate
CID 46859616
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2449668
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-nitrobenzoate
CID 2715200
[2-(3,4-difluoroanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2571708
[2-(3,5-dichloroanilino)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 1191663

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dichloroanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate?
The IUPAC name of [2-(3,4-dichloroanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate (CID 53269931) is [2-(3,4-dichloroanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate.
What is the SMILES notation for [2-(3,4-dichloroanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate?
The canonical SMILES for [2-(3,4-dichloroanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate is COc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)c(Cl)c2)cc1N.
What is the InChIKey of [2-(3,4-dichloroanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate?
The InChIKey is BKUJAGMYHDTQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2O4/c1-23-14-5-2-9(6-13(14)19)16(22)24-8-15(21)20-10-3-4-11(17)12(18)7-10/h2-7H,8,19H2,1H3,(H,20,21).
What are the key properties of [2-(3,4-dichloroanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate?
[2-(3,4-dichloroanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate has a molecular weight of 369.20 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dichloroanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate is sourced from PubChem (CID 53269931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).