[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate

C22H24FNO5 — CID 7538652

IUPAC[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate
SMILESCCCOc1ccc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2ccc(F)cc2)cc1OC
InChIInChI=1S/C22H24FNO5/c1-4-13-28-19-11-5-16(14-20(19)27-3)6-12-21(25)29-15(2)22(26)24-18-9-7-17(23)8-10-18/h5-12,14-15H,4,13H2,1-3H3,(H,24,26)/b12-6+/t15-/m0/s1
InChIKeyQSIVWQBEDOEVOU-MFMIUCCHSA-N
MW401.43 g/mol
LogP4.21
Rot. Bonds9

About [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate

[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate (PubChem CID 7538652) has the molecular formula C22H24FNO5 and a molecular weight of 401.43 g/mol. Its IUPAC name is [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate
PubChem CID7538652
Molecular FormulaC22H24FNO5
Molecular Weight401.43 g/mol
Exact Mass401.16
IUPAC Name[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate
SMILESCCCOc1ccc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2ccc(F)cc2)cc1OC
InChIInChI=1S/C22H24FNO5/c1-4-13-28-19-11-5-16(14-20(19)27-3)6-12-21(25)29-15(2)22(26)24-18-9-7-17(23)8-10-18/h5-12,14-15H,4,13H2,1-3H3,(H,24,26)/b12-6+/t15-/m0/s1
InChIKeyQSIVWQBEDOEVOU-MFMIUCCHSA-N
XLogP4.21
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate
CID 7680858
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 8663506
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate
CID 8738987
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253574
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate
CID 9001183
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2101542
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)prop-2-enoate
CID 4003551
[(2S)-1-anilino-1-oxopropan-2-yl] (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate
CID 7790723
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 7198883
[1-(4-ethylanilino)-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 42967082
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 8741217
[1-(4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 46619943

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate?
The IUPAC name of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate (CID 7538652) is [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate?
The canonical SMILES for [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate is CCCOc1ccc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2ccc(F)cc2)cc1OC.
What is the InChIKey of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate?
The InChIKey is QSIVWQBEDOEVOU-MFMIUCCHSA-N. The full InChI is InChI=1S/C22H24FNO5/c1-4-13-28-19-11-5-16(14-20(19)27-3)6-12-21(25)29-15(2)22(26)24-18-9-7-17(23)8-10-18/h5-12,14-15H,4,13H2,1-3H3,(H,24,26)/b12-6+/t15-/m0/s1.
What are the key properties of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate?
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate has a molecular weight of 401.43 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7538652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).