methyl 2-[4-(2-ethyl-6-fluoro-1-benzofuran-3-carbonyl)-3-methylanilino]acetate

C21H20FNO4 — CID 139644440

IUPACmethyl 2-[4-(2-ethyl-6-fluoro-1-benzofuran-3-carbonyl)-3-methylanilino]acetate
SMILESCCc1oc2cc(F)ccc2c1C(=O)c1ccc(NCC(=O)OC)cc1C
InChIInChI=1S/C21H20FNO4/c1-4-17-20(16-7-5-13(22)10-18(16)27-17)21(25)15-8-6-14(9-12(15)2)23-11-19(24)26-3/h5-10,23H,4,11H2,1-3H3
InChIKeyUSFGXUBCUSTIJF-UHFFFAOYSA-N
MW369.39 g/mol
LogP4.26
Rot. Bonds6

About methyl 2-[4-(2-ethyl-6-fluoro-1-benzofuran-3-carbonyl)-3-methylanilino]acetate

methyl 2-[4-(2-ethyl-6-fluoro-1-benzofuran-3-carbonyl)-3-methylanilino]acetate (PubChem CID 139644440) has the molecular formula C21H20FNO4 and a molecular weight of 369.39 g/mol. Its IUPAC name is methyl 2-[4-(2-ethyl-6-fluoro-1-benzofuran-3-carbonyl)-3-methylanilino]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(2-ethyl-6-fluoro-1-benzofuran-3-carbonyl)-3-methylanilino]acetate
PubChem CID139644440
Molecular FormulaC21H20FNO4
Molecular Weight369.39 g/mol
Exact Mass369.14
IUPAC Namemethyl 2-[4-(2-ethyl-6-fluoro-1-benzofuran-3-carbonyl)-3-methylanilino]acetate
SMILESCCc1oc2cc(F)ccc2c1C(=O)c1ccc(NCC(=O)OC)cc1C
InChIInChI=1S/C21H20FNO4/c1-4-17-20(16-7-5-13(22)10-18(16)27-17)21(25)15-8-6-14(9-12(15)2)23-11-19(24)26-3/h5-10,23H,4,11H2,1-3H3
InChIKeyUSFGXUBCUSTIJF-UHFFFAOYSA-N
XLogP4.26
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[4-(2-ethyl-6-fluoro-1-benzofuran-3-carbonyl)anilino]acetate
CID 139644437
methyl 2-(4-amino-3-methylanilino)acetate
CID 43436219
methyl 2-(4-ethoxy-3-methylanilino)acetate
CID 115232665
methyl 2-(4-methoxy-3,5-dimethylanilino)acetate
CID 115232720
methyl 2-(2-bromo-6-fluoro-1-benzofuran-3-yl)acetate
CID 97036596
2-ethyl-6-fluoro-1-benzofuran-3-carbaldehyde
CID 139644441
[2-methyl-4-(propylamino)phenyl]-phenylmethanone
CID 174896949
methyl 2-(2,5-difluoroanilino)acetate
CID 28574625
methyl 2-[(5-fluoro-2-pyridinyl)amino]acetate
CID 61312351
ethyl 2-(3,4-dimethylanilino)acetate;hydrochloride
CID 163328951
methyl 2-[5-fluoro-3-[(S)-methylsulfinyl]-1-benzofuran-2-yl]acetate
CID 139077261
(4-fluoro-2-methylphenyl)-(4-methylphenyl)methanone
CID 12739979

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2-ethyl-6-fluoro-1-benzofuran-3-carbonyl)-3-methylanilino]acetate?
The IUPAC name of methyl 2-[4-(2-ethyl-6-fluoro-1-benzofuran-3-carbonyl)-3-methylanilino]acetate (CID 139644440) is methyl 2-[4-(2-ethyl-6-fluoro-1-benzofuran-3-carbonyl)-3-methylanilino]acetate.
What is the SMILES notation for methyl 2-[4-(2-ethyl-6-fluoro-1-benzofuran-3-carbonyl)-3-methylanilino]acetate?
The canonical SMILES for methyl 2-[4-(2-ethyl-6-fluoro-1-benzofuran-3-carbonyl)-3-methylanilino]acetate is CCc1oc2cc(F)ccc2c1C(=O)c1ccc(NCC(=O)OC)cc1C.
What is the InChIKey of methyl 2-[4-(2-ethyl-6-fluoro-1-benzofuran-3-carbonyl)-3-methylanilino]acetate?
The InChIKey is USFGXUBCUSTIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO4/c1-4-17-20(16-7-5-13(22)10-18(16)27-17)21(25)15-8-6-14(9-12(15)2)23-11-19(24)26-3/h5-10,23H,4,11H2,1-3H3.
What are the key properties of methyl 2-[4-(2-ethyl-6-fluoro-1-benzofuran-3-carbonyl)-3-methylanilino]acetate?
methyl 2-[4-(2-ethyl-6-fluoro-1-benzofuran-3-carbonyl)-3-methylanilino]acetate has a molecular weight of 369.39 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2-ethyl-6-fluoro-1-benzofuran-3-carbonyl)-3-methylanilino]acetate is sourced from PubChem (CID 139644440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).