dimethyl 2-(4-fluorophenyl)-3-(N-methylanilino)butanedioate

C19H20FNO4 — CID 171476409

IUPACdimethyl 2-(4-fluorophenyl)-3-(N-methylanilino)butanedioate
SMILESCOC(=O)C(c1ccc(F)cc1)C(C(=O)OC)N(C)c1ccccc1
InChIInChI=1S/C19H20FNO4/c1-21(15-7-5-4-6-8-15)17(19(23)25-3)16(18(22)24-2)13-9-11-14(20)12-10-13/h4-12,16-17H,1-3H3
InChIKeyMYTYLVCPNKICDK-UHFFFAOYSA-N
MW345.37 g/mol
LogP2.76
Rot. Bonds6

About dimethyl 2-(4-fluorophenyl)-3-(N-methylanilino)butanedioate

dimethyl 2-(4-fluorophenyl)-3-(N-methylanilino)butanedioate (PubChem CID 171476409) has the molecular formula C19H20FNO4 and a molecular weight of 345.37 g/mol. Its IUPAC name is dimethyl 2-(4-fluorophenyl)-3-(N-methylanilino)butanedioate.

Molecular Properties

Compound Namedimethyl 2-(4-fluorophenyl)-3-(N-methylanilino)butanedioate
PubChem CID171476409
Molecular FormulaC19H20FNO4
Molecular Weight345.37 g/mol
Exact Mass345.14
IUPAC Namedimethyl 2-(4-fluorophenyl)-3-(N-methylanilino)butanedioate
SMILESCOC(=O)C(c1ccc(F)cc1)C(C(=O)OC)N(C)c1ccccc1
InChIInChI=1S/C19H20FNO4/c1-21(15-7-5-4-6-8-15)17(19(23)25-3)16(18(22)24-2)13-9-11-14(20)12-10-13/h4-12,16-17H,1-3H3
InChIKeyMYTYLVCPNKICDK-UHFFFAOYSA-N
XLogP2.76
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-(Dimethylamino)ethyl)-N,2-diphenylglycine ethyl ester
CID 59242
Glycine, N-(2-(diethylamino)ethyl)-N,2-diphenyl-, ethyl ester
CID 59464
Glycine, N-(2-(diethylamino)ethyl)-N,2-diphenyl-, butyl ester
CID 59710
N-(2-(Diethylamino)ethyl)-N,2-diphenylglycine isopentyl ester
CID 59738
N-(2-(Dimethylamino)ethyl)-N,2-diphenylglycine propyl ester
CID 60416
N-Phenyl-N-phenylacetylaminophenylacetic acid methyl ester
CID 3068539
Carbanilic acid, N-(alpha-carboxybenzyl)-, dimethyl ester
CID 3068544
[2-(N-(2-ethoxy-2-oxoethyl)-4-fluoroanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
CID 24980642
Methyl 2-phenyl-2-phenylaminoacetate
CID 11195840
Ethyl 2-[4-(2-fluorophenyl)piperazin-1-yl]-2-phenylacetate
CID 2942766
Methyl 2-(2-fluoroanilino)-2-phenylacetate
CID 60647680
Methyl 2-(3-fluoroanilino)-2-phenylacetate
CID 60647770

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(4-fluorophenyl)-3-(N-methylanilino)butanedioate?
The IUPAC name of dimethyl 2-(4-fluorophenyl)-3-(N-methylanilino)butanedioate (CID 171476409) is dimethyl 2-(4-fluorophenyl)-3-(N-methylanilino)butanedioate.
What is the SMILES notation for dimethyl 2-(4-fluorophenyl)-3-(N-methylanilino)butanedioate?
The canonical SMILES for dimethyl 2-(4-fluorophenyl)-3-(N-methylanilino)butanedioate is COC(=O)C(c1ccc(F)cc1)C(C(=O)OC)N(C)c1ccccc1.
What is the InChIKey of dimethyl 2-(4-fluorophenyl)-3-(N-methylanilino)butanedioate?
The InChIKey is MYTYLVCPNKICDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO4/c1-21(15-7-5-4-6-8-15)17(19(23)25-3)16(18(22)24-2)13-9-11-14(20)12-10-13/h4-12,16-17H,1-3H3.
What are the key properties of dimethyl 2-(4-fluorophenyl)-3-(N-methylanilino)butanedioate?
dimethyl 2-(4-fluorophenyl)-3-(N-methylanilino)butanedioate has a molecular weight of 345.37 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(4-fluorophenyl)-3-(N-methylanilino)butanedioate is sourced from PubChem (CID 171476409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).