[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate

C20H19F2NO6 — CID 8735445

IUPAC[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate
SMILESCOc1cc(C(C)=O)ccc1OCC(=O)O[C@H](C)C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C20H19F2NO6/c1-11(24)13-4-7-17(18(8-13)27-3)28-10-19(25)29-12(2)20(26)23-14-5-6-15(21)16(22)9-14/h4-9,12H,10H2,1-3H3,(H,23,26)/t12-/m1/s1
InChIKeyFOCSLDLXOCJTFX-GFCCVEGCSA-N
MW407.37 g/mol
LogP3.13
Rot. Bonds8

About [(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate

[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate (PubChem CID 8735445) has the molecular formula C20H19F2NO6 and a molecular weight of 407.37 g/mol. Its IUPAC name is [(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate.

Molecular Properties

Compound Name[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate
PubChem CID8735445
Molecular FormulaC20H19F2NO6
Molecular Weight407.37 g/mol
Exact Mass407.12
IUPAC Name[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate
SMILESCOc1cc(C(C)=O)ccc1OCC(=O)O[C@H](C)C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C20H19F2NO6/c1-11(24)13-4-7-17(18(8-13)27-3)28-10-19(25)29-12(2)20(26)23-14-5-6-15(21)16(22)9-14/h4-9,12H,10H2,1-3H3,(H,23,26)/t12-/m1/s1
InChIKeyFOCSLDLXOCJTFX-GFCCVEGCSA-N
XLogP3.13
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.37
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate with MolForge

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Related Compounds

[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 2539408
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 8526101
2-(4-acetyl-2-methoxyphenoxy)-N-(3,4-difluorophenyl)acetamide
CID 7771685
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 8526094
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 7907753
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 8735394
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 8735384
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(2-methoxyphenoxy)acetate
CID 7854094
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 55420482
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 8735468
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 2500963
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate
CID 7765594

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate?
The IUPAC name of [(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate (CID 8735445) is [(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate.
What is the SMILES notation for [(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate?
The canonical SMILES for [(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate is COc1cc(C(C)=O)ccc1OCC(=O)O[C@H](C)C(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of [(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate?
The InChIKey is FOCSLDLXOCJTFX-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H19F2NO6/c1-11(24)13-4-7-17(18(8-13)27-3)28-10-19(25)29-12(2)20(26)23-14-5-6-15(21)16(22)9-14/h4-9,12H,10H2,1-3H3,(H,23,26)/t12-/m1/s1.
What are the key properties of [(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate?
[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate has a molecular weight of 407.37 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate is sourced from PubChem (CID 8735445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).