methyl 3-bromo-4-[2-[(2-fluorophenyl)methylamino]-2-oxoethoxy]benzoate

C17H15BrFNO4 — CID 24651307

IUPACmethyl 3-bromo-4-[2-[(2-fluorophenyl)methylamino]-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)NCc2ccccc2F)c(Br)c1
InChIInChI=1S/C17H15BrFNO4/c1-23-17(22)11-6-7-15(13(18)8-11)24-10-16(21)20-9-12-4-2-3-5-14(12)19/h2-8H,9-10H2,1H3,(H,20,21)
InChIKeyNCKMPBDYPWSDCT-UHFFFAOYSA-N
MW396.21 g/mol
LogP3.07
Rot. Bonds6

About methyl 3-bromo-4-[2-[(2-fluorophenyl)methylamino]-2-oxoethoxy]benzoate

methyl 3-bromo-4-[2-[(2-fluorophenyl)methylamino]-2-oxoethoxy]benzoate (PubChem CID 24651307) has the molecular formula C17H15BrFNO4 and a molecular weight of 396.21 g/mol. Its IUPAC name is methyl 3-bromo-4-[2-[(2-fluorophenyl)methylamino]-2-oxoethoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[2-[(2-fluorophenyl)methylamino]-2-oxoethoxy]benzoate
PubChem CID24651307
Molecular FormulaC17H15BrFNO4
Molecular Weight396.21 g/mol
Exact Mass395.02
IUPAC Namemethyl 3-bromo-4-[2-[(2-fluorophenyl)methylamino]-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)NCc2ccccc2F)c(Br)c1
InChIInChI=1S/C17H15BrFNO4/c1-23-17(22)11-6-7-15(13(18)8-11)24-10-16(21)20-9-12-4-2-3-5-14(12)19/h2-8H,9-10H2,1H3,(H,20,21)
InChIKeyNCKMPBDYPWSDCT-UHFFFAOYSA-N
XLogP3.07
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.21
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-bromo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate
CID 36940941
methyl 3-bromo-4-[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethoxy]benzoate
CID 36942712
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 40750965
methyl 3-bromo-4-[2-(3-fluoroanilino)-2-oxoethoxy]benzoate
CID 36533330
methyl 4-[[[2-(2-fluorophenoxy)acetyl]amino]methyl]benzoate
CID 7815449
2-(2,5-dichlorophenoxy)-N-[(2-fluorophenyl)methyl]acetamide
CID 8578532
methyl 3-bromo-4-[2-(2-methylanilino)-2-oxoethoxy]benzoate
CID 36531543
2-(2-tert-butylphenoxy)-N-[(2-fluorophenyl)methyl]acetamide
CID 24536882
2-(2-aminophenoxy)-N-[(2-fluorophenyl)methyl]acetamide
CID 16781117
methyl 3-bromo-4-[2-[2-(difluoromethoxy)anilino]-2-oxoethoxy]benzoate
CID 36941226
methyl 3-bromo-4-[2-(3-bromoanilino)-2-oxoethoxy]benzoate
CID 36531528
methyl 3-bromo-4-phenylmethoxybenzoate
CID 23111814

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[2-[(2-fluorophenyl)methylamino]-2-oxoethoxy]benzoate?
The IUPAC name of methyl 3-bromo-4-[2-[(2-fluorophenyl)methylamino]-2-oxoethoxy]benzoate (CID 24651307) is methyl 3-bromo-4-[2-[(2-fluorophenyl)methylamino]-2-oxoethoxy]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[2-[(2-fluorophenyl)methylamino]-2-oxoethoxy]benzoate?
The canonical SMILES for methyl 3-bromo-4-[2-[(2-fluorophenyl)methylamino]-2-oxoethoxy]benzoate is COC(=O)c1ccc(OCC(=O)NCc2ccccc2F)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[2-[(2-fluorophenyl)methylamino]-2-oxoethoxy]benzoate?
The InChIKey is NCKMPBDYPWSDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFNO4/c1-23-17(22)11-6-7-15(13(18)8-11)24-10-16(21)20-9-12-4-2-3-5-14(12)19/h2-8H,9-10H2,1H3,(H,20,21).
What are the key properties of methyl 3-bromo-4-[2-[(2-fluorophenyl)methylamino]-2-oxoethoxy]benzoate?
methyl 3-bromo-4-[2-[(2-fluorophenyl)methylamino]-2-oxoethoxy]benzoate has a molecular weight of 396.21 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[2-[(2-fluorophenyl)methylamino]-2-oxoethoxy]benzoate is sourced from PubChem (CID 24651307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).