[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate

C16H16FNO4 — CID 2584358

IUPAC[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)Nc2ccc(C)c(F)c2)c(C)o1
InChIInChI=1S/C16H16FNO4/c1-9-4-5-12(7-14(9)17)18-15(19)8-21-16(20)13-6-10(2)22-11(13)3/h4-7H,8H2,1-3H3,(H,18,19)
InChIKeyMAVLAYZWYZFOMF-UHFFFAOYSA-N
MW305.31 g/mol
LogP3.14
Rot. Bonds4

About [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate

[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate (PubChem CID 2584358) has the molecular formula C16H16FNO4 and a molecular weight of 305.31 g/mol. Its IUPAC name is [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate.

Molecular Properties

Compound Name[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
PubChem CID2584358
Molecular FormulaC16H16FNO4
Molecular Weight305.31 g/mol
Exact Mass305.11
IUPAC Name[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)Nc2ccc(C)c(F)c2)c(C)o1
InChIInChI=1S/C16H16FNO4/c1-9-4-5-12(7-14(9)17)18-15(19)8-21-16(20)13-6-10(2)22-11(13)3/h4-7H,8H2,1-3H3,(H,18,19)
InChIKeyMAVLAYZWYZFOMF-UHFFFAOYSA-N
XLogP3.14
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3,4-dichloroanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 2584847
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 2584979
[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2,5-dimethylfuran-3-carboxylate
CID 2351220
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7561072
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2570088
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2411097
diethyl 5-[[2-(2,5-dimethylfuran-3-carbonyl)oxyacetyl]amino]benzene-1,3-dicarboxylate
CID 2584527
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 7796392
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-(methanesulfonamido)benzoate
CID 7247656
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-phenoxybenzoate
CID 2454502
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-acetylbenzoate
CID 46860713
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-methylbenzoate
CID 2562809

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate?
The IUPAC name of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate (CID 2584358) is [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate.
What is the SMILES notation for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate?
The canonical SMILES for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate is Cc1cc(C(=O)OCC(=O)Nc2ccc(C)c(F)c2)c(C)o1.
What is the InChIKey of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate?
The InChIKey is MAVLAYZWYZFOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO4/c1-9-4-5-12(7-14(9)17)18-15(19)8-21-16(20)13-6-10(2)22-11(13)3/h4-7H,8H2,1-3H3,(H,18,19).
What are the key properties of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate?
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate has a molecular weight of 305.31 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate is sourced from PubChem (CID 2584358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).