[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate

C18H17BrFNO4 — CID 7880265

IUPAC[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate
SMILESO=C(COC(=O)CCOc1cccc(Br)c1)NCc1ccc(F)cc1
InChIInChI=1S/C18H17BrFNO4/c19-14-2-1-3-16(10-14)24-9-8-18(23)25-12-17(22)21-11-13-4-6-15(20)7-5-13/h1-7,10H,8-9,11-12H2,(H,21,22)
InChIKeyWKEKJQGMCMFLOI-UHFFFAOYSA-N
MW410.24 g/mol
LogP3.22
Rot. Bonds8

About [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate (PubChem CID 7880265) has the molecular formula C18H17BrFNO4 and a molecular weight of 410.24 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate
PubChem CID7880265
Molecular FormulaC18H17BrFNO4
Molecular Weight410.24 g/mol
Exact Mass409.03
IUPAC Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate
SMILESO=C(COC(=O)CCOc1cccc(Br)c1)NCc1ccc(F)cc1
InChIInChI=1S/C18H17BrFNO4/c19-14-2-1-3-16(10-14)24-9-8-18(23)25-12-17(22)21-11-13-4-6-15(20)7-5-13/h1-7,10H,8-9,11-12H2,(H,21,22)
InChIKeyWKEKJQGMCMFLOI-UHFFFAOYSA-N
XLogP3.22
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.24
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(benzylamino)-2-oxoethyl] 4-(3-bromophenoxy)butanoate
CID 7212135
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-phenoxybutanoate
CID 7185613
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate
CID 8887137
[2-(carbamoylamino)-2-oxoethyl] 3-(3-bromophenoxy)propanoate
CID 7880305
2-(3-bromophenoxy)-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 7935362
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-phenoxyacetate
CID 2506688
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-(3-bromophenoxy)propanoate
CID 7951883
3-(3-bromophenoxy)-N-[(4-propan-2-yloxyphenyl)methyl]propanamide
CID 55588021
3-(3-aminophenoxy)-N-[(4-bromophenyl)methyl]propanamide
CID 61091366
1-[4-(3-bromophenoxy)but-2-ynyl]-3-[(4-fluorophenyl)methyl]urea
CID 90576667
3-(3-bromophenoxy)-N-(pyridin-3-ylmethyl)propanamide
CID 51155626
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate
CID 7880268

Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate?
The IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate (CID 7880265) is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate.
What is the SMILES notation for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate?
The canonical SMILES for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate is O=C(COC(=O)CCOc1cccc(Br)c1)NCc1ccc(F)cc1.
What is the InChIKey of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate?
The InChIKey is WKEKJQGMCMFLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrFNO4/c19-14-2-1-3-16(10-14)24-9-8-18(23)25-12-17(22)21-11-13-4-6-15(20)7-5-13/h1-7,10H,8-9,11-12H2,(H,21,22).
What are the key properties of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate?
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate has a molecular weight of 410.24 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(3-bromophenoxy)propanoate is sourced from PubChem (CID 7880265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).