methyl 2-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]acetate

C18H18BrNO4 — CID 7695168

IUPACmethyl 2-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]acetate
SMILESCOC(=O)Cc1ccc(OCC(=O)Nc2ccc(Br)c(C)c2)cc1
InChIInChI=1S/C18H18BrNO4/c1-12-9-14(5-8-16(12)19)20-17(21)11-24-15-6-3-13(4-7-15)10-18(22)23-2/h3-9H,10-11H2,1-2H3,(H,20,21)
InChIKeyLGOXFACYIJBRFL-UHFFFAOYSA-N
MW392.25 g/mol
LogP3.49
Rot. Bonds6

About methyl 2-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]acetate

methyl 2-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]acetate (PubChem CID 7695168) has the molecular formula C18H18BrNO4 and a molecular weight of 392.25 g/mol. Its IUPAC name is methyl 2-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]acetate
PubChem CID7695168
Molecular FormulaC18H18BrNO4
Molecular Weight392.25 g/mol
Exact Mass391.04
IUPAC Namemethyl 2-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]acetate
SMILESCOC(=O)Cc1ccc(OCC(=O)Nc2ccc(Br)c(C)c2)cc1
InChIInChI=1S/C18H18BrNO4/c1-12-9-14(5-8-16(12)19)20-17(21)11-24-15-6-3-13(4-7-15)10-18(22)23-2/h3-9H,10-11H2,1-2H3,(H,20,21)
InChIKeyLGOXFACYIJBRFL-UHFFFAOYSA-N
XLogP3.49
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[4-[2-(3,4-dimethoxyanilino)-2-oxoethoxy]phenyl]acetate
CID 7695230
methyl 2-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]acetate
CID 7695236
N-(4-bromo-3-methylphenyl)-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 7467598
N-(4-bromo-3-methylphenyl)-2-(4-methylsulfonylphenoxy)acetamide
CID 51174629
2-(4-bromo-3-methylphenoxy)-N-(4-methoxyphenyl)acetamide
CID 1010190
methyl 2-[4-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]phenyl]acetate
CID 17296544
methyl 2-[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]phenyl]acetate
CID 7695186
methyl 2-[4-[2-(4-acetylanilino)-2-oxoethoxy]phenyl]acetate
CID 7695234
methyl 2-[4-[2-(4-tert-butylanilino)-2-oxoethoxy]phenyl]acetate
CID 7695156
methyl 2-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethoxy]phenyl]acetate
CID 7695270
methyl 2-[4-[2-(4-carbamoylanilino)-2-oxoethoxy]phenyl]acetate
CID 7695222
methyl 2-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]acetate
CID 7695217

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]acetate?
The IUPAC name of methyl 2-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]acetate (CID 7695168) is methyl 2-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]acetate is COC(=O)Cc1ccc(OCC(=O)Nc2ccc(Br)c(C)c2)cc1.
What is the InChIKey of methyl 2-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]acetate?
The InChIKey is LGOXFACYIJBRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO4/c1-12-9-14(5-8-16(12)19)20-17(21)11-24-15-6-3-13(4-7-15)10-18(22)23-2/h3-9H,10-11H2,1-2H3,(H,20,21).
What are the key properties of methyl 2-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]acetate?
methyl 2-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]acetate has a molecular weight of 392.25 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]acetate is sourced from PubChem (CID 7695168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).