[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate

C19H19BrClNO5 — CID 41145743

IUPAC[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
SMILESCCOc1c(Cl)cc(C(=O)OCC(=O)Nc2ccc(C)cc2Br)cc1OC
InChIInChI=1S/C19H19BrClNO5/c1-4-26-18-14(21)8-12(9-16(18)25-3)19(24)27-10-17(23)22-15-6-5-11(2)7-13(15)20/h5-9H,4,10H2,1-3H3,(H,22,23)
InChIKeySSUPBJRARDGQRB-UHFFFAOYSA-N
MW456.72 g/mol
LogP4.61
Rot. Bonds7

About [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate

[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate (PubChem CID 41145743) has the molecular formula C19H19BrClNO5 and a molecular weight of 456.72 g/mol. Its IUPAC name is [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate.

Molecular Properties

Compound Name[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
PubChem CID41145743
Molecular FormulaC19H19BrClNO5
Molecular Weight456.72 g/mol
Exact Mass455.01
IUPAC Name[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
SMILESCCOc1c(Cl)cc(C(=O)OCC(=O)Nc2ccc(C)cc2Br)cc1OC
InChIInChI=1S/C19H19BrClNO5/c1-4-26-18-14(21)8-12(9-16(18)25-3)19(24)27-10-17(23)22-15-6-5-11(2)7-13(15)20/h5-9H,4,10H2,1-3H3,(H,22,23)
InChIKeySSUPBJRARDGQRB-UHFFFAOYSA-N
XLogP4.61
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.72
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
CID 27988295
[2-(2-fluoroanilino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253841
[2-(2-ethoxyanilino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253818
[2-(naphthalen-1-ylamino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253813
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 41145608
[2-(4-methoxyanilino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7654496
[2-(4-ethoxyanilino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7654549
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7903768
4-O-[2-(2-bromo-4-methylanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239682
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 7681361
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253828
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 41121106

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate?
The IUPAC name of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate (CID 41145743) is [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate.
What is the SMILES notation for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate?
The canonical SMILES for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate is CCOc1c(Cl)cc(C(=O)OCC(=O)Nc2ccc(C)cc2Br)cc1OC.
What is the InChIKey of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate?
The InChIKey is SSUPBJRARDGQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrClNO5/c1-4-26-18-14(21)8-12(9-16(18)25-3)19(24)27-10-17(23)22-15-6-5-11(2)7-13(15)20/h5-9H,4,10H2,1-3H3,(H,22,23).
What are the key properties of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate?
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate has a molecular weight of 456.72 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate is sourced from PubChem (CID 41145743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).