2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl (2E,4E)-5-phenylpenta-2,4-dienoate

C20H27NO5 — CID 169083647

IUPAC2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl (2E,4E)-5-phenylpenta-2,4-dienoate
SMILESCC(C)(C)OC(=O)NCCOCCOC(=O)/C=C/C=C/c1ccccc1
InChIInChI=1S/C20H27NO5/c1-20(2,3)26-19(23)21-13-14-24-15-16-25-18(22)12-8-7-11-17-9-5-4-6-10-17/h4-12H,13-16H2,1-3H3,(H,21,23)/b11-7+,12-8+
InChIKeyWVMFGZVCANXLMV-MKICQXMISA-N
MW361.44 g/mol
LogP3.34
Rot. Bonds9

About 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl (2E,4E)-5-phenylpenta-2,4-dienoate

2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl (2E,4E)-5-phenylpenta-2,4-dienoate (PubChem CID 169083647) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl (2E,4E)-5-phenylpenta-2,4-dienoate.

Molecular Properties

Compound Name2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl (2E,4E)-5-phenylpenta-2,4-dienoate
PubChem CID169083647
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Name2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl (2E,4E)-5-phenylpenta-2,4-dienoate
SMILESCC(C)(C)OC(=O)NCCOCCOC(=O)/C=C/C=C/c1ccccc1
InChIInChI=1S/C20H27NO5/c1-20(2,3)26-19(23)21-13-14-24-15-16-25-18(22)12-8-7-11-17-9-5-4-6-10-17/h4-12H,13-16H2,1-3H3,(H,21,23)/b11-7+,12-8+
InChIKeyWVMFGZVCANXLMV-MKICQXMISA-N
XLogP3.34
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate
CID 155475796
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl (E)-3-(4-acetamidophenyl)prop-2-enoate
CID 155475619
2-[2-(tert-butylamino)ethoxy]ethyl (E)-3-phenylprop-2-enoate
CID 163977114
tert-butyl N-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 140765220
tert-butyl N-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 154659295
ethyl (4E)-5-phenylpenta-2,4-dienoate
CID 173106795
benzyl 3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propanoate
CID 123132103
tert-butyl N-[2-[2-[3-(2-aminophenyl)propoxy]ethoxy]ethyl]carbamate
CID 159047578
2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]ethyl (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate
CID 163503491
tert-butyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate
CID 159460097
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-phenylprop-2-enamide;hydrochloride
CID 169083645
2-(2-aminoethoxy)ethyl (2E,4E)-5-(4-methoxyphenyl)penta-2,4-dienoate;hydrochloride
CID 175804614

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl (2E,4E)-5-phenylpenta-2,4-dienoate?
The IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl (2E,4E)-5-phenylpenta-2,4-dienoate (CID 169083647) is 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl (2E,4E)-5-phenylpenta-2,4-dienoate.
What is the SMILES notation for 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl (2E,4E)-5-phenylpenta-2,4-dienoate?
The canonical SMILES for 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl (2E,4E)-5-phenylpenta-2,4-dienoate is CC(C)(C)OC(=O)NCCOCCOC(=O)/C=C/C=C/c1ccccc1.
What is the InChIKey of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl (2E,4E)-5-phenylpenta-2,4-dienoate?
The InChIKey is WVMFGZVCANXLMV-MKICQXMISA-N. The full InChI is InChI=1S/C20H27NO5/c1-20(2,3)26-19(23)21-13-14-24-15-16-25-18(22)12-8-7-11-17-9-5-4-6-10-17/h4-12H,13-16H2,1-3H3,(H,21,23)/b11-7+,12-8+.
What are the key properties of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl (2E,4E)-5-phenylpenta-2,4-dienoate?
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl (2E,4E)-5-phenylpenta-2,4-dienoate has a molecular weight of 361.44 g/mol, XLogP of 3.34, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl (2E,4E)-5-phenylpenta-2,4-dienoate is sourced from PubChem (CID 169083647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).