[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate

C18H17Cl2NO5 — CID 7681361

IUPAC[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2cccc(Cl)c2C)cc(Cl)c1OC
InChIInChI=1S/C18H17Cl2NO5/c1-10-12(19)5-4-6-14(10)21-16(22)9-26-18(23)11-7-13(20)17(25-3)15(8-11)24-2/h4-8H,9H2,1-3H3,(H,21,22)
InChIKeyQWOIYQFSESVSGQ-UHFFFAOYSA-N
MW398.24 g/mol
LogP4.11
Rot. Bonds6

About [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate

[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate (PubChem CID 7681361) has the molecular formula C18H17Cl2NO5 and a molecular weight of 398.24 g/mol. Its IUPAC name is [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate.

Molecular Properties

Compound Name[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
PubChem CID7681361
Molecular FormulaC18H17Cl2NO5
Molecular Weight398.24 g/mol
Exact Mass397.05
IUPAC Name[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2cccc(Cl)c2C)cc(Cl)c1OC
InChIInChI=1S/C18H17Cl2NO5/c1-10-12(19)5-4-6-14(10)21-16(22)9-26-18(23)11-7-13(20)17(25-3)15(8-11)24-2/h4-8H,9H2,1-3H3,(H,21,22)
InChIKeyQWOIYQFSESVSGQ-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-(naphthalen-1-ylamino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253813
[2-(2-fluoroanilino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253841
[2-(4-chloroanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 2665383
[2-(2-ethoxyanilino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253818
[2-(4-methoxyanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 7681395
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 2665829
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 2570624
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-aminobenzoate
CID 7781202
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 4987646
[2-(4-carbamoylanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 2499683
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-fluorobenzoate
CID 725041
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-fluorobenzoate
CID 725032

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate?
The IUPAC name of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate (CID 7681361) is [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate.
What is the SMILES notation for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate?
The canonical SMILES for [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate is COc1cc(C(=O)OCC(=O)Nc2cccc(Cl)c2C)cc(Cl)c1OC.
What is the InChIKey of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate?
The InChIKey is QWOIYQFSESVSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2NO5/c1-10-12(19)5-4-6-14(10)21-16(22)9-26-18(23)11-7-13(20)17(25-3)15(8-11)24-2/h4-8H,9H2,1-3H3,(H,21,22).
What are the key properties of [2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate?
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-chloro-4,5-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-(3-chloro-2-methylanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate is sourced from PubChem (CID 7681361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).