2-methoxyethyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate

C19H20BrNO6 — CID 55453302

IUPAC2-methoxyethyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate
SMILESCOCCOC(=O)c1ccc(OCC(=O)Nc2ccc(Br)cc2)c(OC)c1
InChIInChI=1S/C19H20BrNO6/c1-24-9-10-26-19(23)13-3-8-16(17(11-13)25-2)27-12-18(22)21-15-6-4-14(20)5-7-15/h3-8,11H,9-10,12H2,1-2H3,(H,21,22)
InChIKeyRIWQODUKTGQWDV-UHFFFAOYSA-N
MW438.27 g/mol
LogP3.28
Rot. Bonds9

About 2-methoxyethyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate

2-methoxyethyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate (PubChem CID 55453302) has the molecular formula C19H20BrNO6 and a molecular weight of 438.27 g/mol. Its IUPAC name is 2-methoxyethyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate.

Molecular Properties

Compound Name2-methoxyethyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate
PubChem CID55453302
Molecular FormulaC19H20BrNO6
Molecular Weight438.27 g/mol
Exact Mass437.05
IUPAC Name2-methoxyethyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate
SMILESCOCCOC(=O)c1ccc(OCC(=O)Nc2ccc(Br)cc2)c(OC)c1
InChIInChI=1S/C19H20BrNO6/c1-24-9-10-26-19(23)13-3-8-16(17(11-13)25-2)27-12-18(22)21-15-6-4-14(20)5-7-15/h3-8,11H,9-10,12H2,1-2H3,(H,21,22)
InChIKeyRIWQODUKTGQWDV-UHFFFAOYSA-N
XLogP3.28
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.27
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-methoxy-2-oxoethyl) 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 55354796
(2-amino-2-oxoethyl) 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 55308946
phenacyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 2369072
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 55308624
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 55539997
N-(4-bromophenyl)-3-methoxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzamide
CID 46486629
2-methoxyethyl 4-[[2-(2,5-dimethylphenoxy)acetyl]amino]benzoate
CID 19167161
[2-(4-chloroanilino)-2-oxoethyl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 25439557
2-methoxyethyl 4-[[2-(2,5-dichlorophenoxy)acetyl]amino]benzoate
CID 19169315
3-methylbutyl 4-[[2-(2,4-dibromophenoxy)acetyl]amino]benzoate
CID 19168857
N-(4-bromophenyl)-3,4-dimethoxybenzamide
CID 855033
[2-oxo-2-(prop-2-enylamino)ethyl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 18074118

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate?
The IUPAC name of 2-methoxyethyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate (CID 55453302) is 2-methoxyethyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate.
What is the SMILES notation for 2-methoxyethyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate?
The canonical SMILES for 2-methoxyethyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate is COCCOC(=O)c1ccc(OCC(=O)Nc2ccc(Br)cc2)c(OC)c1.
What is the InChIKey of 2-methoxyethyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate?
The InChIKey is RIWQODUKTGQWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO6/c1-24-9-10-26-19(23)13-3-8-16(17(11-13)25-2)27-12-18(22)21-15-6-4-14(20)5-7-15/h3-8,11H,9-10,12H2,1-2H3,(H,21,22).
What are the key properties of 2-methoxyethyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate?
2-methoxyethyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate has a molecular weight of 438.27 g/mol, XLogP of 3.28, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate is sourced from PubChem (CID 55453302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).