ethyl (E)-3-[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enoate

C17H18N2O4 — CID 5276669

IUPACethyl (E)-3-[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(Cn2cc(C)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C17H18N2O4/c1-3-23-15(20)9-8-13-4-6-14(7-5-13)11-19-10-12(2)16(21)18-17(19)22/h4-10H,3,11H2,1-2H3,(H,18,21,22)/b9-8+
InChIKeyVNUSEMHXHVHVJS-CMDGGOBGSA-N
MW314.34 g/mol
LogP1.47
Rot. Bonds5

About ethyl (E)-3-[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enoate

ethyl (E)-3-[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enoate (PubChem CID 5276669) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is ethyl (E)-3-[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enoate
PubChem CID5276669
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Nameethyl (E)-3-[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(Cn2cc(C)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C17H18N2O4/c1-3-23-15(20)9-8-13-4-6-14(7-5-13)11-19-10-12(2)16(21)18-17(19)22/h4-10H,3,11H2,1-2H3,(H,18,21,22)/b9-8+
InChIKeyVNUSEMHXHVHVJS-CMDGGOBGSA-N
XLogP1.47
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.47
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

5-methyl-1-[[4-[(E)-prop-1-enyl]phenyl]methyl]pyrimidine-2,4-dione
CID 59709014
3-[3-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 79012199
5-methyl-1-[[4-[tris[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]methyl]phenyl]methyl]pyrimidine-2,4-dione
CID 139204388
ethyl (E)-3-[4-(2,2-dihydroxyethyl)phenyl]prop-2-enoate
CID 20644926
6-[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]hexanamide
CID 11645614
ethyl (E)-3-(4-benzylphenyl)prop-2-enoate
CID 67528407
ethyl (E)-3-[4-(4-bromophenyl)phenyl]prop-2-enoate
CID 10544468
ethyl 3-(3-hydroxy-4-methylphenyl)prop-2-enoate
CID 169480077
ethyl 3-(4-hexylphenyl)prop-2-enoate
CID 72756118
ethyl 3-[4-(diethoxyphosphanylmethyl)phenyl]prop-2-enoate
CID 57023493
ethyl (Z)-3-(4-hexylphenyl)prop-2-enoate
CID 11219172
ethyl (E)-3-(4-propanoylphenyl)prop-2-enoate
CID 18348054

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enoate (CID 5276669) is ethyl (E)-3-[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(Cn2cc(C)c(=O)[nH]c2=O)cc1.
What is the InChIKey of ethyl (E)-3-[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enoate?
The InChIKey is VNUSEMHXHVHVJS-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-3-23-15(20)9-8-13-4-6-14(7-5-13)11-19-10-12(2)16(21)18-17(19)22/h4-10H,3,11H2,1-2H3,(H,18,21,22)/b9-8+.
What are the key properties of ethyl (E)-3-[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enoate has a molecular weight of 314.34 g/mol, XLogP of 1.47, 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-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enoate is sourced from PubChem (CID 5276669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).