methyl 3-bromo-4-[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethoxy]benzoate

C17H20BrNO4 — CID 24652186

IUPACmethyl 3-bromo-4-[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethoxy]benzoate
SMILESC#CC(CC)(CC)NC(=O)COc1ccc(C(=O)OC)cc1Br
InChIInChI=1S/C17H20BrNO4/c1-5-17(6-2,7-3)19-15(20)11-23-14-9-8-12(10-13(14)18)16(21)22-4/h1,8-10H,6-7,11H2,2-4H3,(H,19,20)
InChIKeyAKYYYRNUNJFBQY-UHFFFAOYSA-N
MW382.25 g/mol
LogP2.92
Rot. Bonds7

About methyl 3-bromo-4-[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethoxy]benzoate

methyl 3-bromo-4-[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethoxy]benzoate (PubChem CID 24652186) has the molecular formula C17H20BrNO4 and a molecular weight of 382.25 g/mol. Its IUPAC name is methyl 3-bromo-4-[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethoxy]benzoate
PubChem CID24652186
Molecular FormulaC17H20BrNO4
Molecular Weight382.25 g/mol
Exact Mass381.06
IUPAC Namemethyl 3-bromo-4-[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethoxy]benzoate
SMILESC#CC(CC)(CC)NC(=O)COc1ccc(C(=O)OC)cc1Br
InChIInChI=1S/C17H20BrNO4/c1-5-17(6-2,7-3)19-15(20)11-23-14-9-8-12(10-13(14)18)16(21)22-4/h1,8-10H,6-7,11H2,2-4H3,(H,19,20)
InChIKeyAKYYYRNUNJFBQY-UHFFFAOYSA-N
XLogP2.92
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.25
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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-methylanilino)-2-oxoethoxy]benzoate
CID 36531543
methyl 3-bromo-4-[2-(3-bromoanilino)-2-oxoethoxy]benzoate
CID 36531528
N-(3-ethylpent-1-yn-3-yl)-2-(4-methyl-2-nitrophenoxy)acetamide
CID 18202165
methyl 3-bromo-4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethoxy]benzoate
CID 36533845
2-(2-bromo-4-methoxyphenoxy)-N-(2-methylbutan-2-yl)acetamide
CID 104704642
methyl 3-[[2-(2-bromo-4-methoxycarbonylphenoxy)acetyl]amino]thiophene-2-carboxylate
CID 36943388
methyl 3-bromo-4-[2-(3-fluoroanilino)-2-oxoethoxy]benzoate
CID 36533330
2-(2-bromo-4-ethylphenoxy)-N-tert-butylacetamide
CID 833491
methyl 3-bromo-4-[2-[(2-fluorophenyl)methylamino]-2-oxoethoxy]benzoate
CID 24651307
methyl 3-bromo-4-[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethoxy]benzoate
CID 36942712
methyl 3-bromo-4-phenylmethoxybenzoate
CID 23111814

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethoxy]benzoate?
The IUPAC name of methyl 3-bromo-4-[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethoxy]benzoate (CID 24652186) is methyl 3-bromo-4-[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethoxy]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethoxy]benzoate?
The canonical SMILES for methyl 3-bromo-4-[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethoxy]benzoate is C#CC(CC)(CC)NC(=O)COc1ccc(C(=O)OC)cc1Br.
What is the InChIKey of methyl 3-bromo-4-[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethoxy]benzoate?
The InChIKey is AKYYYRNUNJFBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO4/c1-5-17(6-2,7-3)19-15(20)11-23-14-9-8-12(10-13(14)18)16(21)22-4/h1,8-10H,6-7,11H2,2-4H3,(H,19,20).
What are the key properties of methyl 3-bromo-4-[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethoxy]benzoate?
methyl 3-bromo-4-[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethoxy]benzoate has a molecular weight of 382.25 g/mol, XLogP of 2.92, 7 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-(3-ethylpent-1-yn-3-ylamino)-2-oxoethoxy]benzoate is sourced from PubChem (CID 24652186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).