(2-methoxy-2-oxoethyl) 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate

C19H18BrNO7 — CID 55354796

IUPAC(2-methoxy-2-oxoethyl) 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate
SMILESCOC(=O)COC(=O)c1ccc(OCC(=O)Nc2ccc(Br)cc2)c(OC)c1
InChIInChI=1S/C19H18BrNO7/c1-25-16-9-12(19(24)28-11-18(23)26-2)3-8-15(16)27-10-17(22)21-14-6-4-13(20)5-7-14/h3-9H,10-11H2,1-2H3,(H,21,22)
InChIKeyOLSSHTUERYROIW-UHFFFAOYSA-N
MW452.26 g/mol
LogP2.81
Rot. Bonds8

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

(2-methoxy-2-oxoethyl) 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate (PubChem CID 55354796) has the molecular formula C19H18BrNO7 and a molecular weight of 452.26 g/mol. Its IUPAC name is (2-methoxy-2-oxoethyl) 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate.

Molecular Properties

Compound Name(2-methoxy-2-oxoethyl) 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate
PubChem CID55354796
Molecular FormulaC19H18BrNO7
Molecular Weight452.26 g/mol
Exact Mass451.03
IUPAC Name(2-methoxy-2-oxoethyl) 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate
SMILESCOC(=O)COC(=O)c1ccc(OCC(=O)Nc2ccc(Br)cc2)c(OC)c1
InChIInChI=1S/C19H18BrNO7/c1-25-16-9-12(19(24)28-11-18(23)26-2)3-8-15(16)27-10-17(22)21-14-6-4-13(20)5-7-14/h3-9H,10-11H2,1-2H3,(H,21,22)
InChIKeyOLSSHTUERYROIW-UHFFFAOYSA-N
XLogP2.81
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.26
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2-methoxy-2-oxoethyl) 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate with MolForge

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Related Compounds

(2-amino-2-oxoethyl) 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 55308946
2-methoxyethyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 55453302
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
[2-(4-chloroanilino)-2-oxoethyl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 25439557
[2-(4-acetylanilino)-2-oxoethyl] 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 3279488
[2-(4-fluoroanilino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2501342
(2-naphthalen-2-yl-2-oxoethyl) 3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]benzoate
CID 16534890
N-(4-bromophenyl)-3-methoxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzamide
CID 46486629
[2-oxo-2-(prop-2-enylamino)ethyl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 18074118
2-(4-bromophenoxy)-N-(3,4-dimethoxyphenyl)acetamide
CID 2303718

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-2-oxoethyl) 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate?
The IUPAC name of (2-methoxy-2-oxoethyl) 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate (CID 55354796) is (2-methoxy-2-oxoethyl) 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate.
What is the SMILES notation for (2-methoxy-2-oxoethyl) 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate?
The canonical SMILES for (2-methoxy-2-oxoethyl) 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate is COC(=O)COC(=O)c1ccc(OCC(=O)Nc2ccc(Br)cc2)c(OC)c1.
What is the InChIKey of (2-methoxy-2-oxoethyl) 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate?
The InChIKey is OLSSHTUERYROIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrNO7/c1-25-16-9-12(19(24)28-11-18(23)26-2)3-8-15(16)27-10-17(22)21-14-6-4-13(20)5-7-14/h3-9H,10-11H2,1-2H3,(H,21,22).
What are the key properties of (2-methoxy-2-oxoethyl) 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate?
(2-methoxy-2-oxoethyl) 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate has a molecular weight of 452.26 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-2-oxoethyl) 4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxybenzoate is sourced from PubChem (CID 55354796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).