dimethyl 2-[2-(4-fluoroanilino)-2-phenylethyl]propanedioate

C19H20FNO4 — CID 139267248

IUPACdimethyl 2-[2-(4-fluoroanilino)-2-phenylethyl]propanedioate
SMILESCOC(=O)C(CC(Nc1ccc(F)cc1)c1ccccc1)C(=O)OC
InChIInChI=1S/C19H20FNO4/c1-24-18(22)16(19(23)25-2)12-17(13-6-4-3-5-7-13)21-15-10-8-14(20)9-11-15/h3-11,16-17,21H,12H2,1-2H3
InChIKeyUIYHCGQERXGXBR-UHFFFAOYSA-N
MW345.37 g/mol
LogP3.33
Rot. Bonds7

About dimethyl 2-[2-(4-fluoroanilino)-2-phenylethyl]propanedioate

dimethyl 2-[2-(4-fluoroanilino)-2-phenylethyl]propanedioate (PubChem CID 139267248) has the molecular formula C19H20FNO4 and a molecular weight of 345.37 g/mol. Its IUPAC name is dimethyl 2-[2-(4-fluoroanilino)-2-phenylethyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[2-(4-fluoroanilino)-2-phenylethyl]propanedioate
PubChem CID139267248
Molecular FormulaC19H20FNO4
Molecular Weight345.37 g/mol
Exact Mass345.14
IUPAC Namedimethyl 2-[2-(4-fluoroanilino)-2-phenylethyl]propanedioate
SMILESCOC(=O)C(CC(Nc1ccc(F)cc1)c1ccccc1)C(=O)OC
InChIInChI=1S/C19H20FNO4/c1-24-18(22)16(19(23)25-2)12-17(13-6-4-3-5-7-13)21-15-10-8-14(20)9-11-15/h3-11,16-17,21H,12H2,1-2H3
InChIKeyUIYHCGQERXGXBR-UHFFFAOYSA-N
XLogP3.33
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-{[(3-Fluorophenyl)methyl]amino}phenyl)propanoic acid
CID 24825497
Diethyl [anilino(phenyl)methyl]malonate
CID 2899272
Diethyl 2-[(3-bromoanilino)(phenyl)methyl]malonate
CID 2925625
Diethyl [[(4-bromophenyl)amino](phenyl)methyl]malonate
CID 2925908
Dimethyl [phenyl(phenylamino)methyl]propanedioate
CID 3385833
Dimethyl 1-[1-anilino-2-(4-fluorophenyl)ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 46835074
5-[4-[3-(Cyclopentylamino)phenyl]-2,6-difluorophenyl]hexanoic acid
CID 121446929
5-[4-[2-(Cyclopentylamino)phenyl]-2,6-difluorophenyl]hexanoic acid
CID 121447156
Hydrocinnamic acid, 3-(2-fluoroethylamino)-, methyl ester, hydrochloride
CID 14597
Butyric acid, 4-(p-((2-fluoroethyl)amino)phenyl)-, methyl ester, hydrochloride
CID 20031
Methyl 4-[(4-fluorophenyl)amino]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 3880097
Ethyl 2-cyclohexyl-2-((4-fluorophenyl)amino)acetate
CID 60992345

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-(4-fluoroanilino)-2-phenylethyl]propanedioate?
The IUPAC name of dimethyl 2-[2-(4-fluoroanilino)-2-phenylethyl]propanedioate (CID 139267248) is dimethyl 2-[2-(4-fluoroanilino)-2-phenylethyl]propanedioate.
What is the SMILES notation for dimethyl 2-[2-(4-fluoroanilino)-2-phenylethyl]propanedioate?
The canonical SMILES for dimethyl 2-[2-(4-fluoroanilino)-2-phenylethyl]propanedioate is COC(=O)C(CC(Nc1ccc(F)cc1)c1ccccc1)C(=O)OC.
What is the InChIKey of dimethyl 2-[2-(4-fluoroanilino)-2-phenylethyl]propanedioate?
The InChIKey is UIYHCGQERXGXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO4/c1-24-18(22)16(19(23)25-2)12-17(13-6-4-3-5-7-13)21-15-10-8-14(20)9-11-15/h3-11,16-17,21H,12H2,1-2H3.
What are the key properties of dimethyl 2-[2-(4-fluoroanilino)-2-phenylethyl]propanedioate?
dimethyl 2-[2-(4-fluoroanilino)-2-phenylethyl]propanedioate has a molecular weight of 345.37 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-(4-fluoroanilino)-2-phenylethyl]propanedioate is sourced from PubChem (CID 139267248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).