[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate

C23H25NO6 — CID 7907753

IUPAC[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
SMILESC/C=C/c1ccc(OCC(=O)O[C@@H](C)C(=O)Nc2ccc(C(C)=O)cc2)c(OC)c1
InChIInChI=1S/C23H25NO6/c1-5-6-17-7-12-20(21(13-17)28-4)29-14-22(26)30-16(3)23(27)24-19-10-8-18(9-11-19)15(2)25/h5-13,16H,14H2,1-4H3,(H,24,27)/b6-5+/t16-/m0/s1
InChIKeyFXDQWTKCTYXGGW-JFDDCEBESA-N
MW411.45 g/mol
LogP3.88
Rot. Bonds9

About [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate

[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate (PubChem CID 7907753) has the molecular formula C23H25NO6 and a molecular weight of 411.45 g/mol. Its IUPAC name is [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate.

Molecular Properties

Compound Name[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
PubChem CID7907753
Molecular FormulaC23H25NO6
Molecular Weight411.45 g/mol
Exact Mass411.17
IUPAC Name[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
SMILESC/C=C/c1ccc(OCC(=O)O[C@@H](C)C(=O)Nc2ccc(C(C)=O)cc2)c(OC)c1
InChIInChI=1S/C23H25NO6/c1-5-6-17-7-12-20(21(13-17)28-4)29-14-22(26)30-16(3)23(27)24-19-10-8-18(9-11-19)15(2)25/h5-13,16H,14H2,1-4H3,(H,24,27)/b6-5+/t16-/m0/s1
InChIKeyFXDQWTKCTYXGGW-JFDDCEBESA-N
XLogP3.88
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate with MolForge

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Related Compounds

[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 8739379
[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 8735445
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 7907861
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 8739360
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 8526101
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 2539408
(4-acetylphenyl) 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 8763804
[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 7907856
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 8526094
[(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
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-methoxyacetate
CID 8015315

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate?
The IUPAC name of [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate (CID 7907753) is [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate.
What is the SMILES notation for [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate?
The canonical SMILES for [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate is C/C=C/c1ccc(OCC(=O)O[C@@H](C)C(=O)Nc2ccc(C(C)=O)cc2)c(OC)c1.
What is the InChIKey of [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate?
The InChIKey is FXDQWTKCTYXGGW-JFDDCEBESA-N. The full InChI is InChI=1S/C23H25NO6/c1-5-6-17-7-12-20(21(13-17)28-4)29-14-22(26)30-16(3)23(27)24-19-10-8-18(9-11-19)15(2)25/h5-13,16H,14H2,1-4H3,(H,24,27)/b6-5+/t16-/m0/s1.
What are the key properties of [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate?
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate has a molecular weight of 411.45 g/mol, XLogP of 3.88, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate is sourced from PubChem (CID 7907753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).