methyl 4-[2-(4-fluorophenoxy)ethyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoate

C20H19F2NO5 — CID 91175388

IUPACmethyl 4-[2-(4-fluorophenoxy)ethyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoate
SMILESCOC(=O)C(=O)CC(=O)N(CCOc1ccc(F)cc1)Cc1ccc(F)cc1
InChIInChI=1S/C20H19F2NO5/c1-27-20(26)18(24)12-19(25)23(13-14-2-4-15(21)5-3-14)10-11-28-17-8-6-16(22)7-9-17/h2-9H,10-13H2,1H3
InChIKeyPIHYOWHBUCLMBO-UHFFFAOYSA-N
MW391.37 g/mol
LogP2.50
Rot. Bonds9

About methyl 4-[2-(4-fluorophenoxy)ethyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoate

methyl 4-[2-(4-fluorophenoxy)ethyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoate (PubChem CID 91175388) has the molecular formula C20H19F2NO5 and a molecular weight of 391.37 g/mol. Its IUPAC name is methyl 4-[2-(4-fluorophenoxy)ethyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoate.

Molecular Properties

Compound Namemethyl 4-[2-(4-fluorophenoxy)ethyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoate
PubChem CID91175388
Molecular FormulaC20H19F2NO5
Molecular Weight391.37 g/mol
Exact Mass391.12
IUPAC Namemethyl 4-[2-(4-fluorophenoxy)ethyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoate
SMILESCOC(=O)C(=O)CC(=O)N(CCOc1ccc(F)cc1)Cc1ccc(F)cc1
InChIInChI=1S/C20H19F2NO5/c1-27-20(26)18(24)12-19(25)23(13-14-2-4-15(21)5-3-14)10-11-28-17-8-6-16(22)7-9-17/h2-9H,10-13H2,1H3
InChIKeyPIHYOWHBUCLMBO-UHFFFAOYSA-N
XLogP2.50
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.37
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[(4-fluorophenyl)methyl]-N-(2-phenoxyethyl)acetamide
CID 22660942
1-[(4-fluorophenyl)methyl]-3-methyl-1-[2-(4-nitrophenoxy)ethyl]urea
CID 67809437
N-[2-(4-fluorophenoxy)ethyl]-N-(2-methoxyethyl)-2-(methylamino)acetamide
CID 119779578
N-benzyl-2-[4-(4-fluorobenzoyl)phenoxy]-N-(2-methoxyethyl)acetamide
CID 9289798
[4-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4642457
N-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)acetamide
CID 22660909
N-benzyl-2-(4-fluorophenyl)-N-(2-methoxyethyl)acetamide
CID 78781458
2-[2-(4-fluorophenoxy)ethyl-methylamino]-N,N-dimethylacetamide
CID 51073531
2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-propan-2-yloxycarbonylamino]ethoxy]phenyl]propanoic acid
CID 22234511
2-ethoxy-3-[4-[2-[3-(4-fluorophenyl)propyl-(2-methoxyethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 22230307
2-ethoxy-3-[4-[2-[3-(4-fluorophenyl)propyl-(4-methoxyphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid
CID 22234124
4-ethoxy-N-[(4-fluorophenyl)methyl]-N-methylbenzamide
CID 78770402

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(4-fluorophenoxy)ethyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoate?
The IUPAC name of methyl 4-[2-(4-fluorophenoxy)ethyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoate (CID 91175388) is methyl 4-[2-(4-fluorophenoxy)ethyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoate.
What is the SMILES notation for methyl 4-[2-(4-fluorophenoxy)ethyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoate?
The canonical SMILES for methyl 4-[2-(4-fluorophenoxy)ethyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoate is COC(=O)C(=O)CC(=O)N(CCOc1ccc(F)cc1)Cc1ccc(F)cc1.
What is the InChIKey of methyl 4-[2-(4-fluorophenoxy)ethyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoate?
The InChIKey is PIHYOWHBUCLMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2NO5/c1-27-20(26)18(24)12-19(25)23(13-14-2-4-15(21)5-3-14)10-11-28-17-8-6-16(22)7-9-17/h2-9H,10-13H2,1H3.
What are the key properties of methyl 4-[2-(4-fluorophenoxy)ethyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoate?
methyl 4-[2-(4-fluorophenoxy)ethyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoate has a molecular weight of 391.37 g/mol, XLogP of 2.50, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(4-fluorophenoxy)ethyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoate is sourced from PubChem (CID 91175388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).