ethyl 2-[(4-bromophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-oxoacetate

C18H17BrFNO3 — CID 67189052

IUPACethyl 2-[(4-bromophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)N(Cc1ccc(F)cc1)Cc1ccc(Br)cc1
InChIInChI=1S/C18H17BrFNO3/c1-2-24-18(23)17(22)21(11-13-3-7-15(19)8-4-13)12-14-5-9-16(20)10-6-14/h3-10H,2,11-12H2,1H3
InChIKeyQLYNLCQTACAJAN-UHFFFAOYSA-N
MW394.24 g/mol
LogP3.68
Rot. Bonds5

About ethyl 2-[(4-bromophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-oxoacetate

ethyl 2-[(4-bromophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-oxoacetate (PubChem CID 67189052) has the molecular formula C18H17BrFNO3 and a molecular weight of 394.24 g/mol. Its IUPAC name is ethyl 2-[(4-bromophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[(4-bromophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-oxoacetate
PubChem CID67189052
Molecular FormulaC18H17BrFNO3
Molecular Weight394.24 g/mol
Exact Mass393.04
IUPAC Nameethyl 2-[(4-bromophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)N(Cc1ccc(F)cc1)Cc1ccc(Br)cc1
InChIInChI=1S/C18H17BrFNO3/c1-2-24-18(23)17(22)21(11-13-3-7-15(19)8-4-13)12-14-5-9-16(20)10-6-14/h3-10H,2,11-12H2,1H3
InChIKeyQLYNLCQTACAJAN-UHFFFAOYSA-N
XLogP3.68
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.24
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;ethyl 2-[benzyl-[(4-fluorophenyl)methyl]amino]-2-oxoacetate
CID 169111632
ethyl 2-[(2-bromophenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate
CID 67189049
ethyl 2-[(4-bromonaphthalen-1-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate
CID 67185469
ethyl (Z)-3-(dibenzylamino)-4-(4-fluorophenyl)but-2-enoate
CID 132534044
4-[4-[[(2-ethoxy-2-oxoacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]benzoate
CID 150037764
ethyl 4-(4-fluorophenyl)-2-oxobutanoate
CID 18370942
2-chloro-N-ethyl-N-[(4-fluorophenyl)methyl]acetamide
CID 66567846
ethyl 2-[(4-fluorophenyl)methyl]buta-2,3-dienoate
CID 11637140
ethyl 4-(4-bromophenyl)-3-[(4-fluorophenyl)methyl]-4-oxobutanoate
CID 11610865
N',N'-bis[(4-fluorophenyl)methyl]propanediamide
CID 69286403
ethyl 2-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]-2-oxoacetate
CID 3847451
ethyl N-[(4-bromophenyl)methyl]-N-cyanocarbamate
CID 139239929

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-bromophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-oxoacetate?
The IUPAC name of ethyl 2-[(4-bromophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-oxoacetate (CID 67189052) is ethyl 2-[(4-bromophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[(4-bromophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[(4-bromophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-oxoacetate is CCOC(=O)C(=O)N(Cc1ccc(F)cc1)Cc1ccc(Br)cc1.
What is the InChIKey of ethyl 2-[(4-bromophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-oxoacetate?
The InChIKey is QLYNLCQTACAJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrFNO3/c1-2-24-18(23)17(22)21(11-13-3-7-15(19)8-4-13)12-14-5-9-16(20)10-6-14/h3-10H,2,11-12H2,1H3.
What are the key properties of ethyl 2-[(4-bromophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-oxoacetate?
ethyl 2-[(4-bromophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-oxoacetate has a molecular weight of 394.24 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-bromophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-oxoacetate is sourced from PubChem (CID 67189052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).