3-(3,4,5-trimethoxyphenoxy)propyl (Z)-3-aminobut-2-enoate

C16H23NO6 — CID 70026671

IUPAC3-(3,4,5-trimethoxyphenoxy)propyl (Z)-3-aminobut-2-enoate
SMILESCOc1cc(OCCCOC(=O)/C=C(/C)N)cc(OC)c1OC
InChIInChI=1S/C16H23NO6/c1-11(17)8-15(18)23-7-5-6-22-12-9-13(19-2)16(21-4)14(10-12)20-3/h8-10H,5-7,17H2,1-4H3/b11-8-
InChIKeyNOMOCNULMWGARO-FLIBITNWSA-N
MW325.36 g/mol
LogP1.89
Rot. Bonds9

About 3-(3,4,5-trimethoxyphenoxy)propyl (Z)-3-aminobut-2-enoate

3-(3,4,5-trimethoxyphenoxy)propyl (Z)-3-aminobut-2-enoate (PubChem CID 70026671) has the molecular formula C16H23NO6 and a molecular weight of 325.36 g/mol. Its IUPAC name is 3-(3,4,5-trimethoxyphenoxy)propyl (Z)-3-aminobut-2-enoate.

Molecular Properties

Compound Name3-(3,4,5-trimethoxyphenoxy)propyl (Z)-3-aminobut-2-enoate
PubChem CID70026671
Molecular FormulaC16H23NO6
Molecular Weight325.36 g/mol
Exact Mass325.15
IUPAC Name3-(3,4,5-trimethoxyphenoxy)propyl (Z)-3-aminobut-2-enoate
SMILESCOc1cc(OCCCOC(=O)/C=C(/C)N)cc(OC)c1OC
InChIInChI=1S/C16H23NO6/c1-11(17)8-15(18)23-7-5-6-22-12-9-13(19-2)16(21-4)14(10-12)20-3/h8-10H,5-7,17H2,1-4H3/b11-8-
InChIKeyNOMOCNULMWGARO-FLIBITNWSA-N
XLogP1.89
TPSA89.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(3-aminobut-2-enoyloxy)propyl 3-aminobut-2-enoate
CID 141001052
4-(3,4,5-trimethoxyphenoxy)butanoic acid
CID 11219431
3-(4-fluorophenoxy)propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 7794956
2-(3,4,5-trimethoxyphenoxy)acetyl bromide
CID 22573940
decyl (Z)-3-aminobut-2-enoate
CID 86741101
nonacosyl (Z)-3-aminobut-2-enoate
CID 101276443
1,2,3-trimethoxy-5-(5-phenoxypentoxy)benzene
CID 141201011
(3,4,5-trimethoxyphenyl) prop-2-enoate
CID 100954582
N-methyl-2-(3,4,5-trimethoxyphenoxy)ethanamine
CID 14053540
octadecyl 3,4,5-trimethoxybenzoate
CID 19820326
octyl 3,4,5-trimethoxybenzoate
CID 54343365
3-[methyl-[2-[methyl-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]amino]ethyl]amino]propyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 11714369

Frequently Asked Questions

What is the IUPAC name of 3-(3,4,5-trimethoxyphenoxy)propyl (Z)-3-aminobut-2-enoate?
The IUPAC name of 3-(3,4,5-trimethoxyphenoxy)propyl (Z)-3-aminobut-2-enoate (CID 70026671) is 3-(3,4,5-trimethoxyphenoxy)propyl (Z)-3-aminobut-2-enoate.
What is the SMILES notation for 3-(3,4,5-trimethoxyphenoxy)propyl (Z)-3-aminobut-2-enoate?
The canonical SMILES for 3-(3,4,5-trimethoxyphenoxy)propyl (Z)-3-aminobut-2-enoate is COc1cc(OCCCOC(=O)/C=C(/C)N)cc(OC)c1OC.
What is the InChIKey of 3-(3,4,5-trimethoxyphenoxy)propyl (Z)-3-aminobut-2-enoate?
The InChIKey is NOMOCNULMWGARO-FLIBITNWSA-N. The full InChI is InChI=1S/C16H23NO6/c1-11(17)8-15(18)23-7-5-6-22-12-9-13(19-2)16(21-4)14(10-12)20-3/h8-10H,5-7,17H2,1-4H3/b11-8-.
What are the key properties of 3-(3,4,5-trimethoxyphenoxy)propyl (Z)-3-aminobut-2-enoate?
3-(3,4,5-trimethoxyphenoxy)propyl (Z)-3-aminobut-2-enoate has a molecular weight of 325.36 g/mol, XLogP of 1.89, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,5-trimethoxyphenoxy)propyl (Z)-3-aminobut-2-enoate is sourced from PubChem (CID 70026671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).