2-(3-methylbutoxy)ethyl 5-acetamido-2-fluorobenzoate

C16H22FNO4 — CID 60568176

IUPAC2-(3-methylbutoxy)ethyl 5-acetamido-2-fluorobenzoate
SMILESCC(=O)Nc1ccc(F)c(C(=O)OCCOCCC(C)C)c1
InChIInChI=1S/C16H22FNO4/c1-11(2)6-7-21-8-9-22-16(20)14-10-13(18-12(3)19)4-5-15(14)17/h4-5,10-11H,6-9H2,1-3H3,(H,18,19)
InChIKeyWXBFJJAXQKEWPY-UHFFFAOYSA-N
MW311.35 g/mol
LogP3.00
Rot. Bonds8

About 2-(3-methylbutoxy)ethyl 5-acetamido-2-fluorobenzoate

2-(3-methylbutoxy)ethyl 5-acetamido-2-fluorobenzoate (PubChem CID 60568176) has the molecular formula C16H22FNO4 and a molecular weight of 311.35 g/mol. Its IUPAC name is 2-(3-methylbutoxy)ethyl 5-acetamido-2-fluorobenzoate.

Molecular Properties

Compound Name2-(3-methylbutoxy)ethyl 5-acetamido-2-fluorobenzoate
PubChem CID60568176
Molecular FormulaC16H22FNO4
Molecular Weight311.35 g/mol
Exact Mass311.15
IUPAC Name2-(3-methylbutoxy)ethyl 5-acetamido-2-fluorobenzoate
SMILESCC(=O)Nc1ccc(F)c(C(=O)OCCOCCC(C)C)c1
InChIInChI=1S/C16H22FNO4/c1-11(2)6-7-21-8-9-22-16(20)14-10-13(18-12(3)19)4-5-15(14)17/h4-5,10-11H,6-9H2,1-3H3,(H,18,19)
InChIKeyWXBFJJAXQKEWPY-UHFFFAOYSA-N
XLogP3.00
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

but-2-enyl 5-acetamido-2-fluorobenzoate
CID 76868997
4-methylpentyl 2,5-difluorobenzoate
CID 91716954
2-(2-methoxyethoxy)ethyl 5-chloro-2-fluorobenzoate
CID 112689579
N-[4-fluoro-3-(5-methylhexan-2-ylamino)phenyl]acetamide
CID 43672568
2-(3-methylbutoxy)ethyl 2-aminobenzoate
CID 54956515
2-(2-methoxyethoxy)ethyl 2-fluoro-5-sulfanylbenzoate
CID 107019067
5-acetamido-N-[(2S)-1-aminopropan-2-yl]-2-fluorobenzamide;hydrochloride
CID 120506854
methyl 4-acetamido-2-(3-methylbutoxy)benzoate
CID 44576528
2-[(5-acetamido-2-fluorobenzoyl)-(2-methylpropyl)amino]acetic acid
CID 120517221
5-acetamido-2-fluoro-N-(2-hydroxy-2,5-dimethylhexyl)benzamide
CID 71989683
ethyl 5-(carbamothioylamino)-2-fluorobenzoate
CID 169356235
2-(3-methylbutoxy)ethyl 2-amino-5-methoxybenzoate
CID 61484696

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutoxy)ethyl 5-acetamido-2-fluorobenzoate?
The IUPAC name of 2-(3-methylbutoxy)ethyl 5-acetamido-2-fluorobenzoate (CID 60568176) is 2-(3-methylbutoxy)ethyl 5-acetamido-2-fluorobenzoate.
What is the SMILES notation for 2-(3-methylbutoxy)ethyl 5-acetamido-2-fluorobenzoate?
The canonical SMILES for 2-(3-methylbutoxy)ethyl 5-acetamido-2-fluorobenzoate is CC(=O)Nc1ccc(F)c(C(=O)OCCOCCC(C)C)c1.
What is the InChIKey of 2-(3-methylbutoxy)ethyl 5-acetamido-2-fluorobenzoate?
The InChIKey is WXBFJJAXQKEWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO4/c1-11(2)6-7-21-8-9-22-16(20)14-10-13(18-12(3)19)4-5-15(14)17/h4-5,10-11H,6-9H2,1-3H3,(H,18,19).
What are the key properties of 2-(3-methylbutoxy)ethyl 5-acetamido-2-fluorobenzoate?
2-(3-methylbutoxy)ethyl 5-acetamido-2-fluorobenzoate has a molecular weight of 311.35 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutoxy)ethyl 5-acetamido-2-fluorobenzoate is sourced from PubChem (CID 60568176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).