ethyl 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-prop-2-enylamino]acetate

C16H19NO4 — CID 115538904

IUPACethyl 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-prop-2-enylamino]acetate
SMILESC=CCN(CC(=O)OCC)C(=O)/C=C/c1ccc(O)cc1
InChIInChI=1S/C16H19NO4/c1-3-11-17(12-16(20)21-4-2)15(19)10-7-13-5-8-14(18)9-6-13/h3,5-10,18H,1,4,11-12H2,2H3/b10-7+
InChIKeyDWKCYFBOIDCQKP-JXMROGBWSA-N
MW289.33 g/mol
LogP1.98
Rot. Bonds7

About ethyl 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-prop-2-enylamino]acetate

ethyl 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-prop-2-enylamino]acetate (PubChem CID 115538904) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-prop-2-enylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-prop-2-enylamino]acetate
PubChem CID115538904
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Nameethyl 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-prop-2-enylamino]acetate
SMILESC=CCN(CC(=O)OCC)C(=O)/C=C/c1ccc(O)cc1
InChIInChI=1S/C16H19NO4/c1-3-11-17(12-16(20)21-4-2)15(19)10-7-13-5-8-14(18)9-6-13/h3,5-10,18H,1,4,11-12H2,2H3/b10-7+
InChIKeyDWKCYFBOIDCQKP-JXMROGBWSA-N
XLogP1.98
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-prop-2-enylamino]acetate?
The IUPAC name of ethyl 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-prop-2-enylamino]acetate (CID 115538904) is ethyl 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-prop-2-enylamino]acetate.
What is the SMILES notation for ethyl 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-prop-2-enylamino]acetate?
The canonical SMILES for ethyl 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-prop-2-enylamino]acetate is C=CCN(CC(=O)OCC)C(=O)/C=C/c1ccc(O)cc1.
What is the InChIKey of ethyl 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-prop-2-enylamino]acetate?
The InChIKey is DWKCYFBOIDCQKP-JXMROGBWSA-N. The full InChI is InChI=1S/C16H19NO4/c1-3-11-17(12-16(20)21-4-2)15(19)10-7-13-5-8-14(18)9-6-13/h3,5-10,18H,1,4,11-12H2,2H3/b10-7+.
What are the key properties of ethyl 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-prop-2-enylamino]acetate?
ethyl 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-prop-2-enylamino]acetate has a molecular weight of 289.33 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-prop-2-enylamino]acetate is sourced from PubChem (CID 115538904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).