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

C15H12Cl2N2O4 — CID 56673622

IUPACethyl (E)-3-[4-(2,6-dichlorophenoxy)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(Oc2c(Cl)cccc2Cl)nc[nH]c1=O
InChIInChI=1S/C15H12Cl2N2O4/c1-2-22-12(20)7-6-9-14(21)18-8-19-15(9)23-13-10(16)4-3-5-11(13)17/h3-8H,2H2,1H3,(H,18,19,21)/b7-6+
InChIKeyRYFCZTSDUASCFB-VOTSOKGWSA-N
MW355.18 g/mol
LogP3.45
Rot. Bonds5

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

ethyl (E)-3-[4-(2,6-dichlorophenoxy)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoate (PubChem CID 56673622) has the molecular formula C15H12Cl2N2O4 and a molecular weight of 355.18 g/mol. Its IUPAC name is ethyl (E)-3-[4-(2,6-dichlorophenoxy)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-(2,6-dichlorophenoxy)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoate
PubChem CID56673622
Molecular FormulaC15H12Cl2N2O4
Molecular Weight355.18 g/mol
Exact Mass354.02
IUPAC Nameethyl (E)-3-[4-(2,6-dichlorophenoxy)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(Oc2c(Cl)cccc2Cl)nc[nH]c1=O
InChIInChI=1S/C15H12Cl2N2O4/c1-2-22-12(20)7-6-9-14(21)18-8-19-15(9)23-13-10(16)4-3-5-11(13)17/h3-8H,2H2,1H3,(H,18,19,21)/b7-6+
InChIKeyRYFCZTSDUASCFB-VOTSOKGWSA-N
XLogP3.45
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.18
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-(2-chloro-6-methylphenyl)prop-2-enoate
CID 91755247
ethyl 3-(3-chloro-2-pyridinyl)prop-2-enoate
CID 58678578
ethyl 3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 67314943
ethyl (E)-3-(2-chloro-6-nitrophenyl)prop-2-enoate
CID 101211671
ethyl 3-(3-chloro-2-hydroxyphenyl)prop-2-enoate
CID 169481281
ethyl 3-(6-oxo-1H-pyrimidin-5-yl)prop-2-enoate
CID 169480007
ethyl 3-(2,6-dimethoxyphenyl)prop-2-enoate
CID 53401866
ethyl (E)-3-(2,6-dimethoxyphenyl)prop-2-enoate
CID 15183932
ethyl 3-(2-oxo-1H-pyridin-3-yl)prop-2-enoate
CID 169480024
ethyl 5-(2-chlorophenyl)penta-2,4-dienoate
CID 91012118
ethyl 3-(4-oxo-1H-quinolin-8-yl)prop-2-enoate
CID 169480931
ethyl (E)-3-(4-chloroquinolin-7-yl)prop-2-enoate
CID 169268161

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-(2,6-dichlorophenoxy)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-(2,6-dichlorophenoxy)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoate (CID 56673622) is ethyl (E)-3-[4-(2,6-dichlorophenoxy)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-(2,6-dichlorophenoxy)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-(2,6-dichlorophenoxy)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoate is CCOC(=O)/C=C/c1c(Oc2c(Cl)cccc2Cl)nc[nH]c1=O.
What is the InChIKey of ethyl (E)-3-[4-(2,6-dichlorophenoxy)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoate?
The InChIKey is RYFCZTSDUASCFB-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H12Cl2N2O4/c1-2-22-12(20)7-6-9-14(21)18-8-19-15(9)23-13-10(16)4-3-5-11(13)17/h3-8H,2H2,1H3,(H,18,19,21)/b7-6+.
What are the key properties of ethyl (E)-3-[4-(2,6-dichlorophenoxy)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoate?
ethyl (E)-3-[4-(2,6-dichlorophenoxy)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoate has a molecular weight of 355.18 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-(2,6-dichlorophenoxy)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoate is sourced from PubChem (CID 56673622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).