ethyl 4-(2-amino-4-hydroxyphenyl)but-3-enoate

C12H15NO3 — CID 170795886

IUPACethyl 4-(2-amino-4-hydroxyphenyl)but-3-enoate
SMILESCCOC(=O)CC=Cc1ccc(O)cc1N
InChIInChI=1S/C12H15NO3/c1-2-16-12(15)5-3-4-9-6-7-10(14)8-11(9)13/h3-4,6-8,14H,2,5,13H2,1H3
InChIKeyCKSGYYRHOCSDCA-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.94
Rot. Bonds4

About ethyl 4-(2-amino-4-hydroxyphenyl)but-3-enoate

ethyl 4-(2-amino-4-hydroxyphenyl)but-3-enoate (PubChem CID 170795886) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is ethyl 4-(2-amino-4-hydroxyphenyl)but-3-enoate.

Molecular Properties

Compound Nameethyl 4-(2-amino-4-hydroxyphenyl)but-3-enoate
PubChem CID170795886
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Nameethyl 4-(2-amino-4-hydroxyphenyl)but-3-enoate
SMILESCCOC(=O)CC=Cc1ccc(O)cc1N
InChIInChI=1S/C12H15NO3/c1-2-16-12(15)5-3-4-9-6-7-10(14)8-11(9)13/h3-4,6-8,14H,2,5,13H2,1H3
InChIKeyCKSGYYRHOCSDCA-UHFFFAOYSA-N
XLogP1.94
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-amino-4-hydroxyphenyl)but-3-enoate?
The IUPAC name of ethyl 4-(2-amino-4-hydroxyphenyl)but-3-enoate (CID 170795886) is ethyl 4-(2-amino-4-hydroxyphenyl)but-3-enoate.
What is the SMILES notation for ethyl 4-(2-amino-4-hydroxyphenyl)but-3-enoate?
The canonical SMILES for ethyl 4-(2-amino-4-hydroxyphenyl)but-3-enoate is CCOC(=O)CC=Cc1ccc(O)cc1N.
What is the InChIKey of ethyl 4-(2-amino-4-hydroxyphenyl)but-3-enoate?
The InChIKey is CKSGYYRHOCSDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-2-16-12(15)5-3-4-9-6-7-10(14)8-11(9)13/h3-4,6-8,14H,2,5,13H2,1H3.
What are the key properties of ethyl 4-(2-amino-4-hydroxyphenyl)but-3-enoate?
ethyl 4-(2-amino-4-hydroxyphenyl)but-3-enoate has a molecular weight of 221.26 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-amino-4-hydroxyphenyl)but-3-enoate is sourced from PubChem (CID 170795886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).