[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-bromo-2-fluorobenzoate

C17H14BrFN2O4 — CID 9388125

IUPAC[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-bromo-2-fluorobenzoate
SMILESCNC(=O)c1ccc(NC(=O)COC(=O)c2ccc(Br)cc2F)cc1
InChIInChI=1S/C17H14BrFN2O4/c1-20-16(23)10-2-5-12(6-3-10)21-15(22)9-25-17(24)13-7-4-11(18)8-14(13)19/h2-8H,9H2,1H3,(H,20,23)(H,21,22)
InChIKeySRWPYSUYLBLQIX-UHFFFAOYSA-N
MW409.21 g/mol
LogP2.74
Rot. Bonds5

About [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-bromo-2-fluorobenzoate

[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-bromo-2-fluorobenzoate (PubChem CID 9388125) has the molecular formula C17H14BrFN2O4 and a molecular weight of 409.21 g/mol. Its IUPAC name is [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-bromo-2-fluorobenzoate.

Molecular Properties

Compound Name[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-bromo-2-fluorobenzoate
PubChem CID9388125
Molecular FormulaC17H14BrFN2O4
Molecular Weight409.21 g/mol
Exact Mass408.01
IUPAC Name[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-bromo-2-fluorobenzoate
SMILESCNC(=O)c1ccc(NC(=O)COC(=O)c2ccc(Br)cc2F)cc1
InChIInChI=1S/C17H14BrFN2O4/c1-20-16(23)10-2-5-12(6-3-10)21-15(22)9-25-17(24)13-7-4-11(18)8-14(13)19/h2-8H,9H2,1H3,(H,20,23)(H,21,22)
InChIKeySRWPYSUYLBLQIX-UHFFFAOYSA-N
XLogP2.74
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.21
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-chloro-2-fluorobenzoate
CID 8664457
[2-(3,5-dimethylanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387809
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 9229708
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
CID 8627145
[2-(3-methylanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387784
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 8540649
[2-(2,5-difluoroanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387880
[2-(4-methylanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2555000
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 9009486
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387935
[2-(3-nitroanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387832
[2-(2-methylpropylamino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387877

Frequently Asked Questions

What is the IUPAC name of [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-bromo-2-fluorobenzoate?
The IUPAC name of [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-bromo-2-fluorobenzoate (CID 9388125) is [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-bromo-2-fluorobenzoate.
What is the SMILES notation for [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-bromo-2-fluorobenzoate?
The canonical SMILES for [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-bromo-2-fluorobenzoate is CNC(=O)c1ccc(NC(=O)COC(=O)c2ccc(Br)cc2F)cc1.
What is the InChIKey of [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-bromo-2-fluorobenzoate?
The InChIKey is SRWPYSUYLBLQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFN2O4/c1-20-16(23)10-2-5-12(6-3-10)21-15(22)9-25-17(24)13-7-4-11(18)8-14(13)19/h2-8H,9H2,1H3,(H,20,23)(H,21,22).
What are the key properties of [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-bromo-2-fluorobenzoate?
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-bromo-2-fluorobenzoate has a molecular weight of 409.21 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-bromo-2-fluorobenzoate is sourced from PubChem (CID 9388125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).