butyl 4-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethoxy]benzoate

C21H24FNO4 — CID 7984412

IUPACbutyl 4-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethoxy]benzoate
SMILESCCCCOC(=O)c1ccc(OCC(=O)NCCc2ccc(F)cc2)cc1
InChIInChI=1S/C21H24FNO4/c1-2-3-14-26-21(25)17-6-10-19(11-7-17)27-15-20(24)23-13-12-16-4-8-18(22)9-5-16/h4-11H,2-3,12-15H2,1H3,(H,23,24)
InChIKeyMCEVDEKNUIJEKC-UHFFFAOYSA-N
MW373.42 g/mol
LogP3.52
Rot. Bonds10

About butyl 4-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethoxy]benzoate

butyl 4-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethoxy]benzoate (PubChem CID 7984412) has the molecular formula C21H24FNO4 and a molecular weight of 373.42 g/mol. Its IUPAC name is butyl 4-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethoxy]benzoate.

Molecular Properties

Compound Namebutyl 4-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethoxy]benzoate
PubChem CID7984412
Molecular FormulaC21H24FNO4
Molecular Weight373.42 g/mol
Exact Mass373.17
IUPAC Namebutyl 4-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethoxy]benzoate
SMILESCCCCOC(=O)c1ccc(OCC(=O)NCCc2ccc(F)cc2)cc1
InChIInChI=1S/C21H24FNO4/c1-2-3-14-26-21(25)17-6-10-19(11-7-17)27-15-20(24)23-13-12-16-4-8-18(22)9-5-16/h4-11H,2-3,12-15H2,1H3,(H,23,24)
InChIKeyMCEVDEKNUIJEKC-UHFFFAOYSA-N
XLogP3.52
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.52
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

butyl 4-[(4-fluorophenyl)methoxy]benzoate
CID 13176542
butyl 4-[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethoxy]benzoate
CID 8511733
2-(4-fluorophenoxy)-N-[2-(4-methylsulfanylphenyl)ethyl]acetamide
CID 110790579
methyl 4-[2-[[2-(4-methoxyphenoxy)acetyl]amino]ethyl]benzoate
CID 36774109
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-tert-butylbenzoate
CID 7500839
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoate
CID 55308722
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 7846555
3-(butylamino)propyl 4-fluorobenzoate
CID 82532339
ethyl 4-[[3-[2-(4-fluorophenyl)ethylamino]-3-oxopropanoyl]amino]benzoate
CID 108948485
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783610
3-amino-N-[2-(4-butoxyphenyl)ethyl]propanamide;hydrochloride
CID 119284641
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678473

Frequently Asked Questions

What is the IUPAC name of butyl 4-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethoxy]benzoate?
The IUPAC name of butyl 4-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethoxy]benzoate (CID 7984412) is butyl 4-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethoxy]benzoate.
What is the SMILES notation for butyl 4-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethoxy]benzoate?
The canonical SMILES for butyl 4-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethoxy]benzoate is CCCCOC(=O)c1ccc(OCC(=O)NCCc2ccc(F)cc2)cc1.
What is the InChIKey of butyl 4-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethoxy]benzoate?
The InChIKey is MCEVDEKNUIJEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO4/c1-2-3-14-26-21(25)17-6-10-19(11-7-17)27-15-20(24)23-13-12-16-4-8-18(22)9-5-16/h4-11H,2-3,12-15H2,1H3,(H,23,24).
What are the key properties of butyl 4-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethoxy]benzoate?
butyl 4-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethoxy]benzoate has a molecular weight of 373.42 g/mol, XLogP of 3.52, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethoxy]benzoate is sourced from PubChem (CID 7984412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).