ethyl 4-[(3-chloro-2-fluorobenzoyl)amino]butanoate

C13H15ClFNO3 — CID 80979995

IUPACethyl 4-[(3-chloro-2-fluorobenzoyl)amino]butanoate
SMILESCCOC(=O)CCCNC(=O)c1cccc(Cl)c1F
InChIInChI=1S/C13H15ClFNO3/c1-2-19-11(17)7-4-8-16-13(18)9-5-3-6-10(14)12(9)15/h3,5-6H,2,4,7-8H2,1H3,(H,16,18)
InChIKeyOCOSINQSHHZUDR-UHFFFAOYSA-N
MW287.72 g/mol
LogP2.55
Rot. Bonds6

About ethyl 4-[(3-chloro-2-fluorobenzoyl)amino]butanoate

ethyl 4-[(3-chloro-2-fluorobenzoyl)amino]butanoate (PubChem CID 80979995) has the molecular formula C13H15ClFNO3 and a molecular weight of 287.72 g/mol. Its IUPAC name is ethyl 4-[(3-chloro-2-fluorobenzoyl)amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(3-chloro-2-fluorobenzoyl)amino]butanoate
PubChem CID80979995
Molecular FormulaC13H15ClFNO3
Molecular Weight287.72 g/mol
Exact Mass287.07
IUPAC Nameethyl 4-[(3-chloro-2-fluorobenzoyl)amino]butanoate
SMILESCCOC(=O)CCCNC(=O)c1cccc(Cl)c1F
InChIInChI=1S/C13H15ClFNO3/c1-2-19-11(17)7-4-8-16-13(18)9-5-3-6-10(14)12(9)15/h3,5-6H,2,4,7-8H2,1H3,(H,16,18)
InChIKeyOCOSINQSHHZUDR-UHFFFAOYSA-N
XLogP2.55
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.72
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 4-[(5-chloro-2-methylbenzoyl)amino]butanoate
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ethyl 4-[(2-aminobenzoyl)amino]butanoate;hydrochloride
CID 119944593
ethyl 4-[(2-chloro-3-nitrobenzoyl)amino]butanoate
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N-(5-amino-5-sulfanylidenepentyl)-3-chloro-2-fluorobenzamide
CID 81267427
ethyl 3-[3-[(2-chlorobenzoyl)amino]propanoylamino]propanoate
CID 91637595
ethyl 4-[(2-methoxybenzoyl)amino]butanoate
CID 60637531
ethyl 4-[(4-fluoro-2-methylbenzoyl)amino]butanoate
CID 112702353
ethyl 4-[(5-chloro-2-hydroxybenzoyl)amino]butanoate
CID 60520407
3-chloro-2-fluoro-N-(4-iodobutyl)benzamide
CID 106846240

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-chloro-2-fluorobenzoyl)amino]butanoate?
The IUPAC name of ethyl 4-[(3-chloro-2-fluorobenzoyl)amino]butanoate (CID 80979995) is ethyl 4-[(3-chloro-2-fluorobenzoyl)amino]butanoate.
What is the SMILES notation for ethyl 4-[(3-chloro-2-fluorobenzoyl)amino]butanoate?
The canonical SMILES for ethyl 4-[(3-chloro-2-fluorobenzoyl)amino]butanoate is CCOC(=O)CCCNC(=O)c1cccc(Cl)c1F.
What is the InChIKey of ethyl 4-[(3-chloro-2-fluorobenzoyl)amino]butanoate?
The InChIKey is OCOSINQSHHZUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO3/c1-2-19-11(17)7-4-8-16-13(18)9-5-3-6-10(14)12(9)15/h3,5-6H,2,4,7-8H2,1H3,(H,16,18).
What are the key properties of ethyl 4-[(3-chloro-2-fluorobenzoyl)amino]butanoate?
ethyl 4-[(3-chloro-2-fluorobenzoyl)amino]butanoate has a molecular weight of 287.72 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-chloro-2-fluorobenzoyl)amino]butanoate is sourced from PubChem (CID 80979995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).