ethyl 3-[2-[2-(prop-2-enylamino)phenyl]acetyl]oxyprop-2-enoate

C16H19NO4 — CID 54242647

IUPACethyl 3-[2-[2-(prop-2-enylamino)phenyl]acetyl]oxyprop-2-enoate
SMILESC=CCNc1ccccc1CC(=O)OC=CC(=O)OCC
InChIInChI=1S/C16H19NO4/c1-3-10-17-14-8-6-5-7-13(14)12-16(19)21-11-9-15(18)20-4-2/h3,5-9,11,17H,1,4,10,12H2,2H3
InChIKeyQRBZPVZBRDBPJF-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.45
Rot. Bonds8

About ethyl 3-[2-[2-(prop-2-enylamino)phenyl]acetyl]oxyprop-2-enoate

ethyl 3-[2-[2-(prop-2-enylamino)phenyl]acetyl]oxyprop-2-enoate (PubChem CID 54242647) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is ethyl 3-[2-[2-(prop-2-enylamino)phenyl]acetyl]oxyprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[2-[2-(prop-2-enylamino)phenyl]acetyl]oxyprop-2-enoate
PubChem CID54242647
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Nameethyl 3-[2-[2-(prop-2-enylamino)phenyl]acetyl]oxyprop-2-enoate
SMILESC=CCNc1ccccc1CC(=O)OC=CC(=O)OCC
InChIInChI=1S/C16H19NO4/c1-3-10-17-14-8-6-5-7-13(14)12-16(19)21-11-9-15(18)20-4-2/h3,5-9,11,17H,1,4,10,12H2,2H3
InChIKeyQRBZPVZBRDBPJF-UHFFFAOYSA-N
XLogP2.45
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-4-(2-bromoanilino)but-2-enoate
CID 80546197
[2-(prop-2-enylamino)phenyl]methanol
CID 15084062
ethyl (E)-4-oxo-4-[2-(prop-2-enylcarbamoyl)anilino]but-2-enoate
CID 6233858
ethyl 3-[2-(2-methoxy-2-oxoethyl)phenyl]prop-2-enoate
CID 169480754
tert-butyl N-[[2-(prop-2-enylamino)phenyl]methyl]carbamate
CID 101342839
ethyl 2-(2-ethylanilino)acetate
CID 28583397
ethyl (E)-4-(2,6-diethylanilino)but-2-enoate
CID 80547769
ethyl (E)-4-[(9,10-dioxoanthracen-1-yl)amino]but-2-enoate
CID 67954355
ethyl 4-(2-hydroxyanilino)-4-oxobut-2-enoate
CID 131843692
ethyl (E)-2-benzyl-3-[(E)-3-ethoxy-3-oxoprop-1-enoxy]but-2-enoate
CID 101232112
ethyl (E)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pent-2-enoate
CID 11267155
ethyl (E)-3-[4-[[2-(2-ethylanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate
CID 51282462

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[2-(prop-2-enylamino)phenyl]acetyl]oxyprop-2-enoate?
The IUPAC name of ethyl 3-[2-[2-(prop-2-enylamino)phenyl]acetyl]oxyprop-2-enoate (CID 54242647) is ethyl 3-[2-[2-(prop-2-enylamino)phenyl]acetyl]oxyprop-2-enoate.
What is the SMILES notation for ethyl 3-[2-[2-(prop-2-enylamino)phenyl]acetyl]oxyprop-2-enoate?
The canonical SMILES for ethyl 3-[2-[2-(prop-2-enylamino)phenyl]acetyl]oxyprop-2-enoate is C=CCNc1ccccc1CC(=O)OC=CC(=O)OCC.
What is the InChIKey of ethyl 3-[2-[2-(prop-2-enylamino)phenyl]acetyl]oxyprop-2-enoate?
The InChIKey is QRBZPVZBRDBPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-3-10-17-14-8-6-5-7-13(14)12-16(19)21-11-9-15(18)20-4-2/h3,5-9,11,17H,1,4,10,12H2,2H3.
What are the key properties of ethyl 3-[2-[2-(prop-2-enylamino)phenyl]acetyl]oxyprop-2-enoate?
ethyl 3-[2-[2-(prop-2-enylamino)phenyl]acetyl]oxyprop-2-enoate has a molecular weight of 289.33 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[2-(prop-2-enylamino)phenyl]acetyl]oxyprop-2-enoate is sourced from PubChem (CID 54242647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).