ethyl (E)-3-[4-(3-cyanophenoxy)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoate

C16H13N3O4 — CID 56673603

IUPACethyl (E)-3-[4-(3-cyanophenoxy)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(Oc2cccc(C#N)c2)nc[nH]c1=O
InChIInChI=1S/C16H13N3O4/c1-2-22-14(20)7-6-13-15(21)18-10-19-16(13)23-12-5-3-4-11(8-12)9-17/h3-8,10H,2H2,1H3,(H,18,19,21)/b7-6+
InChIKeyAEHISJUBNFIIOW-VOTSOKGWSA-N
MW311.30 g/mol
LogP2.01
Rot. Bonds5

About ethyl (E)-3-[4-(3-cyanophenoxy)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoate

ethyl (E)-3-[4-(3-cyanophenoxy)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoate (PubChem CID 56673603) has the molecular formula C16H13N3O4 and a molecular weight of 311.30 g/mol. Its IUPAC name is ethyl (E)-3-[4-(3-cyanophenoxy)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-(3-cyanophenoxy)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoate
PubChem CID56673603
Molecular FormulaC16H13N3O4
Molecular Weight311.30 g/mol
Exact Mass311.09
IUPAC Nameethyl (E)-3-[4-(3-cyanophenoxy)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(Oc2cccc(C#N)c2)nc[nH]c1=O
InChIInChI=1S/C16H13N3O4/c1-2-22-14(20)7-6-13-15(21)18-10-19-16(13)23-12-5-3-4-11(8-12)9-17/h3-8,10H,2H2,1H3,(H,18,19,21)/b7-6+
InChIKeyAEHISJUBNFIIOW-VOTSOKGWSA-N
XLogP2.01
TPSA105.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-[4-(3-cyanophenoxy)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-(3-cyanophenoxy)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-(3-cyanophenoxy)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoate (CID 56673603) is ethyl (E)-3-[4-(3-cyanophenoxy)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-(3-cyanophenoxy)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-(3-cyanophenoxy)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoate is CCOC(=O)/C=C/c1c(Oc2cccc(C#N)c2)nc[nH]c1=O.
What is the InChIKey of ethyl (E)-3-[4-(3-cyanophenoxy)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoate?
The InChIKey is AEHISJUBNFIIOW-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H13N3O4/c1-2-22-14(20)7-6-13-15(21)18-10-19-16(13)23-12-5-3-4-11(8-12)9-17/h3-8,10H,2H2,1H3,(H,18,19,21)/b7-6+.
What are the key properties of ethyl (E)-3-[4-(3-cyanophenoxy)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoate?
ethyl (E)-3-[4-(3-cyanophenoxy)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoate has a molecular weight of 311.30 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-(3-cyanophenoxy)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoate is sourced from PubChem (CID 56673603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).