[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2,5-dimethylfuran-3-carboxylate

C21H18FNO4 — CID 2646842

IUPAC[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2,5-dimethylfuran-3-carboxylate
SMILESCc1cc(C(=O)O[C@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)c(C)o1
InChIInChI=1S/C21H18FNO4/c1-13-12-18(14(2)26-13)21(25)27-19(15-6-4-3-5-7-15)20(24)23-17-10-8-16(22)9-11-17/h3-12,19H,1-2H3,(H,23,24)/t19-/m0/s1
InChIKeyAVOZNUWAEMXRBR-IBGZPJMESA-N
MW367.38 g/mol
LogP4.57
Rot. Bonds5

About [(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2,5-dimethylfuran-3-carboxylate

[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2,5-dimethylfuran-3-carboxylate (PubChem CID 2646842) has the molecular formula C21H18FNO4 and a molecular weight of 367.38 g/mol. Its IUPAC name is [(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2,5-dimethylfuran-3-carboxylate.

Molecular Properties

Compound Name[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2,5-dimethylfuran-3-carboxylate
PubChem CID2646842
Molecular FormulaC21H18FNO4
Molecular Weight367.38 g/mol
Exact Mass367.12
IUPAC Name[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2,5-dimethylfuran-3-carboxylate
SMILESCc1cc(C(=O)O[C@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)c(C)o1
InChIInChI=1S/C21H18FNO4/c1-13-12-18(14(2)26-13)21(25)27-19(15-6-4-3-5-7-15)20(24)23-17-10-8-16(22)9-11-17/h3-12,19H,1-2H3,(H,23,24)/t19-/m0/s1
InChIKeyAVOZNUWAEMXRBR-IBGZPJMESA-N
XLogP4.57
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-methylfuran-3-carboxylate
CID 7663789
[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-hydroxybenzoate
CID 2646591
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2,5-dimethylfuran-3-carboxylate
CID 18198939
[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2,5-dimethoxybenzoate
CID 7486928
[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-methyl-5-methylsulfonylbenzoate
CID 16518158
[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-methylthiophene-2-carboxylate
CID 7504677
[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-(carbamoylamino)benzoate
CID 42971872
[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-chloro-5-methylsulfonylbenzoate
CID 16517612
[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2,6-difluorobenzoate
CID 7725604
[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] propanoate
CID 42902056
[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 4-chlorobenzoate
CID 7890444
[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 3-fluorobenzoate
CID 8612028

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2,5-dimethylfuran-3-carboxylate?
The IUPAC name of [(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2,5-dimethylfuran-3-carboxylate (CID 2646842) is [(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2,5-dimethylfuran-3-carboxylate.
What is the SMILES notation for [(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2,5-dimethylfuran-3-carboxylate?
The canonical SMILES for [(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2,5-dimethylfuran-3-carboxylate is Cc1cc(C(=O)O[C@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)c(C)o1.
What is the InChIKey of [(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2,5-dimethylfuran-3-carboxylate?
The InChIKey is AVOZNUWAEMXRBR-IBGZPJMESA-N. The full InChI is InChI=1S/C21H18FNO4/c1-13-12-18(14(2)26-13)21(25)27-19(15-6-4-3-5-7-15)20(24)23-17-10-8-16(22)9-11-17/h3-12,19H,1-2H3,(H,23,24)/t19-/m0/s1.
What are the key properties of [(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2,5-dimethylfuran-3-carboxylate?
[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2,5-dimethylfuran-3-carboxylate has a molecular weight of 367.38 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2,5-dimethylfuran-3-carboxylate is sourced from PubChem (CID 2646842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).