ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[2-(hydroxymethyl)hept-6-enoylamino]propanoate

C20H28FNO5 — CID 175235531

IUPACethyl 3-(3-fluoro-4-methoxyphenyl)-3-[2-(hydroxymethyl)hept-6-enoylamino]propanoate
SMILESC=CCCCC(CO)C(=O)NC(CC(=O)OCC)c1ccc(OC)c(F)c1
InChIInChI=1S/C20H28FNO5/c1-4-6-7-8-15(13-23)20(25)22-17(12-19(24)27-5-2)14-9-10-18(26-3)16(21)11-14/h4,9-11,15,17,23H,1,5-8,12-13H2,2-3H3,(H,22,25)
InChIKeyZXQLXIVCQPASMP-UHFFFAOYSA-N
MW381.44 g/mol
LogP2.91
Rot. Bonds12

About ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[2-(hydroxymethyl)hept-6-enoylamino]propanoate

ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[2-(hydroxymethyl)hept-6-enoylamino]propanoate (PubChem CID 175235531) has the molecular formula C20H28FNO5 and a molecular weight of 381.44 g/mol. Its IUPAC name is ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[2-(hydroxymethyl)hept-6-enoylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-(3-fluoro-4-methoxyphenyl)-3-[2-(hydroxymethyl)hept-6-enoylamino]propanoate
PubChem CID175235531
Molecular FormulaC20H28FNO5
Molecular Weight381.44 g/mol
Exact Mass381.20
IUPAC Nameethyl 3-(3-fluoro-4-methoxyphenyl)-3-[2-(hydroxymethyl)hept-6-enoylamino]propanoate
SMILESC=CCCCC(CO)C(=O)NC(CC(=O)OCC)c1ccc(OC)c(F)c1
InChIInChI=1S/C20H28FNO5/c1-4-6-7-8-15(13-23)20(25)22-17(12-19(24)27-5-2)14-9-10-18(26-3)16(21)11-14/h4,9-11,15,17,23H,1,5-8,12-13H2,2-3H3,(H,22,25)
InChIKeyZXQLXIVCQPASMP-UHFFFAOYSA-N
XLogP2.91
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[2-(hydroxymethyl)hept-6-enoylamino]propanoate?
The IUPAC name of ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[2-(hydroxymethyl)hept-6-enoylamino]propanoate (CID 175235531) is ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[2-(hydroxymethyl)hept-6-enoylamino]propanoate.
What is the SMILES notation for ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[2-(hydroxymethyl)hept-6-enoylamino]propanoate?
The canonical SMILES for ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[2-(hydroxymethyl)hept-6-enoylamino]propanoate is C=CCCCC(CO)C(=O)NC(CC(=O)OCC)c1ccc(OC)c(F)c1.
What is the InChIKey of ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[2-(hydroxymethyl)hept-6-enoylamino]propanoate?
The InChIKey is ZXQLXIVCQPASMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FNO5/c1-4-6-7-8-15(13-23)20(25)22-17(12-19(24)27-5-2)14-9-10-18(26-3)16(21)11-14/h4,9-11,15,17,23H,1,5-8,12-13H2,2-3H3,(H,22,25).
What are the key properties of ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[2-(hydroxymethyl)hept-6-enoylamino]propanoate?
ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[2-(hydroxymethyl)hept-6-enoylamino]propanoate has a molecular weight of 381.44 g/mol, XLogP of 2.91, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-fluoro-4-methoxyphenyl)-3-[2-(hydroxymethyl)hept-6-enoylamino]propanoate is sourced from PubChem (CID 175235531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).