methyl 2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(hexa-2,4-dienoylamino)propanoate

C17H20FNO4 — CID 126818997

IUPACmethyl 2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(hexa-2,4-dienoylamino)propanoate
SMILESCC=CC=CC(=O)NCC(Cc1ccc(O)c(F)c1)C(=O)OC
InChIInChI=1S/C17H20FNO4/c1-3-4-5-6-16(21)19-11-13(17(22)23-2)9-12-7-8-15(20)14(18)10-12/h3-8,10,13,20H,9,11H2,1-2H3,(H,19,21)
InChIKeyAIZRVSSUBPEUDS-UHFFFAOYSA-N
MW321.35 g/mol
LogP2.11
Rot. Bonds7

About methyl 2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(hexa-2,4-dienoylamino)propanoate

methyl 2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(hexa-2,4-dienoylamino)propanoate (PubChem CID 126818997) has the molecular formula C17H20FNO4 and a molecular weight of 321.35 g/mol. Its IUPAC name is methyl 2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(hexa-2,4-dienoylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(hexa-2,4-dienoylamino)propanoate
PubChem CID126818997
Molecular FormulaC17H20FNO4
Molecular Weight321.35 g/mol
Exact Mass321.14
IUPAC Namemethyl 2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(hexa-2,4-dienoylamino)propanoate
SMILESCC=CC=CC(=O)NCC(Cc1ccc(O)c(F)c1)C(=O)OC
InChIInChI=1S/C17H20FNO4/c1-3-4-5-6-16(21)19-11-13(17(22)23-2)9-12-7-8-15(20)14(18)10-12/h3-8,10,13,20H,9,11H2,1-2H3,(H,19,21)
InChIKeyAIZRVSSUBPEUDS-UHFFFAOYSA-N
XLogP2.11
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoate
CID 167878890
methyl (2S)-2-azido-3-(3-fluoro-4-hydroxyphenyl)propanoate
CID 170206497
diethyl 2-[(3-fluoro-4-hydroxyphenyl)methyl]propanedioate
CID 71321162
methyl 2-(aminomethyl)-3-(4-fluoro-3-methylphenyl)propanoate
CID 62121590
methyl 2-amino-3-(4-fluoro-3-hydroxyphenyl)propanoate
CID 77391788
methyl (2S)-6-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methyl]-4-oxohex-5-enoate
CID 162865243
benzyl 2-(hexa-2,4-dienoylamino)acetate
CID 78587830
methyl 4-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]butanoate
CID 135228474
methyl 2-[(3-tert-butyl-4-hydroxyphenyl)methyl]-4,4-dimethylpentanoate
CID 87626930
methyl (2R)-2-[[(2,5-dimethylpyrazol-3-yl)carbamoylamino]methyl]-3-(4-fluorophenyl)propanoate
CID 95047907
methyl 2-[[[(2S)-2-aminopropanoyl]amino]methyl]-3-naphthalen-2-ylpropanoate
CID 119325146
methyl (2R)-2-[[[(2R)-2-bromopropanoyl]amino]methyl]-3-(4-chlorophenyl)propanoate
CID 97181684

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(hexa-2,4-dienoylamino)propanoate?
The IUPAC name of methyl 2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(hexa-2,4-dienoylamino)propanoate (CID 126818997) is methyl 2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(hexa-2,4-dienoylamino)propanoate.
What is the SMILES notation for methyl 2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(hexa-2,4-dienoylamino)propanoate?
The canonical SMILES for methyl 2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(hexa-2,4-dienoylamino)propanoate is CC=CC=CC(=O)NCC(Cc1ccc(O)c(F)c1)C(=O)OC.
What is the InChIKey of methyl 2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(hexa-2,4-dienoylamino)propanoate?
The InChIKey is AIZRVSSUBPEUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO4/c1-3-4-5-6-16(21)19-11-13(17(22)23-2)9-12-7-8-15(20)14(18)10-12/h3-8,10,13,20H,9,11H2,1-2H3,(H,19,21).
What are the key properties of methyl 2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(hexa-2,4-dienoylamino)propanoate?
methyl 2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(hexa-2,4-dienoylamino)propanoate has a molecular weight of 321.35 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(hexa-2,4-dienoylamino)propanoate is sourced from PubChem (CID 126818997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).