[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate

C22H22FNO5 — CID 7827959

IUPAC[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
SMILESCOc1ccc(/C=C/C(=O)NCCC(=O)O[C@H](C)C(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C22H22FNO5/c1-15(22(27)17-6-8-18(23)9-7-17)29-21(26)13-14-24-20(25)12-5-16-3-10-19(28-2)11-4-16/h3-12,15H,13-14H2,1-2H3,(H,24,25)/b12-5+/t15-/m1/s1
InChIKeyRXYUJCUUCJQHEF-FDYAIDJWSA-N
MW399.42 g/mol
LogP3.17
Rot. Bonds9

About [(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate

[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate (PubChem CID 7827959) has the molecular formula C22H22FNO5 and a molecular weight of 399.42 g/mol. Its IUPAC name is [(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate.

Molecular Properties

Compound Name[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
PubChem CID7827959
Molecular FormulaC22H22FNO5
Molecular Weight399.42 g/mol
Exact Mass399.15
IUPAC Name[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
SMILESCOc1ccc(/C=C/C(=O)NCCC(=O)O[C@H](C)C(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C22H22FNO5/c1-15(22(27)17-6-8-18(23)9-7-17)29-21(26)13-14-24-20(25)12-5-16-3-10-19(28-2)11-4-16/h3-12,15H,13-14H2,1-2H3,(H,24,25)/b12-5+/t15-/m1/s1
InChIKeyRXYUJCUUCJQHEF-FDYAIDJWSA-N
XLogP3.17
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 53.17
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

3-(4-methoxyphenyl)-N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]prop-2-enamide
CID 2933087
3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 2097972
3-(4-methoxyphenyl)-N-(3-methylbutyl)prop-2-enamide
CID 3985990
(2-amino-2-oxoethyl) 3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 7827963
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 55312601
(E)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 9082041
N-(2,4-difluorophenyl)-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 9165074
(E)-N-(2-chloroethyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 6434079
propan-2-yl 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoate
CID 47123996
[2-(4-fluorophenyl)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 42903791
4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]butanoic acid
CID 24705756
[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861231

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate?
The IUPAC name of [(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate (CID 7827959) is [(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate.
What is the SMILES notation for [(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate?
The canonical SMILES for [(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate is COc1ccc(/C=C/C(=O)NCCC(=O)O[C@H](C)C(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of [(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate?
The InChIKey is RXYUJCUUCJQHEF-FDYAIDJWSA-N. The full InChI is InChI=1S/C22H22FNO5/c1-15(22(27)17-6-8-18(23)9-7-17)29-21(26)13-14-24-20(25)12-5-16-3-10-19(28-2)11-4-16/h3-12,15H,13-14H2,1-2H3,(H,24,25)/b12-5+/t15-/m1/s1.
What are the key properties of [(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate?
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate has a molecular weight of 399.42 g/mol, XLogP of 3.17, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate is sourced from PubChem (CID 7827959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).