[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate

C18H17Cl2NO5 — CID 2503695

IUPAC[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)Nc2c(Cl)ccc(C)c2Cl)c1OC
InChIInChI=1S/C18H17Cl2NO5/c1-10-7-8-12(19)16(15(10)20)21-14(22)9-26-18(23)11-5-4-6-13(24-2)17(11)25-3/h4-8H,9H2,1-3H3,(H,21,22)
InChIKeyDDUYVRVDHVBTRN-UHFFFAOYSA-N
MW398.24 g/mol
LogP4.11
Rot. Bonds6

About [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate

[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate (PubChem CID 2503695) has the molecular formula C18H17Cl2NO5 and a molecular weight of 398.24 g/mol. Its IUPAC name is [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate.

Molecular Properties

Compound Name[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate
PubChem CID2503695
Molecular FormulaC18H17Cl2NO5
Molecular Weight398.24 g/mol
Exact Mass397.05
IUPAC Name[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)Nc2c(Cl)ccc(C)c2Cl)c1OC
InChIInChI=1S/C18H17Cl2NO5/c1-10-7-8-12(19)16(15(10)20)21-14(22)9-26-18(23)11-5-4-6-13(24-2)17(11)25-3/h4-8H,9H2,1-3H3,(H,21,22)
InChIKeyDDUYVRVDHVBTRN-UHFFFAOYSA-N
XLogP4.11
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.24
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2373981
[2-(3-bromo-4-methylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 7726160
[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2518276
[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2662050
[2-(4-fluoro-2-methylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 46924880
[2-(4-methoxyanilino)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2503626
[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 16505517
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 9203446
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 2337018
[2-(4-carbamoylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2503755
[3-(2,3-dimethoxybenzoyl)oxy-2-oxopropyl] 2,3-dimethoxybenzoate
CID 3910896
[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate
CID 2349915

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate?
The IUPAC name of [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate (CID 2503695) is [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate.
What is the SMILES notation for [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate?
The canonical SMILES for [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate is COc1cccc(C(=O)OCC(=O)Nc2c(Cl)ccc(C)c2Cl)c1OC.
What is the InChIKey of [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate?
The InChIKey is DDUYVRVDHVBTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2NO5/c1-10-7-8-12(19)16(15(10)20)21-14(22)9-26-18(23)11-5-4-6-13(24-2)17(11)25-3/h4-8H,9H2,1-3H3,(H,21,22).
What are the key properties of [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate?
[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate has a molecular weight of 398.24 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate is sourced from PubChem (CID 2503695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).