4-O-benzyl 1-O-[2-(2-methylidene-4-oxo-1H-pyrimidin-5-yl)ethyl] (E)-but-2-enedioate

C18H18N2O5 — CID 122463751

IUPAC4-O-benzyl 1-O-[2-(2-methylidene-4-oxo-1H-pyrimidin-5-yl)ethyl] (E)-but-2-enedioate
SMILESC=C1NC=C(CCOC(=O)/C=C/C(=O)OCc2ccccc2)C(=O)N1
InChIInChI=1S/C18H18N2O5/c1-13-19-11-15(18(23)20-13)9-10-24-16(21)7-8-17(22)25-12-14-5-3-2-4-6-14/h2-8,11,19H,1,9-10,12H2,(H,20,23)/b8-7+
InChIKeyQYOPTVYHSGUPKO-BQYQJAHWSA-N
MW342.35 g/mol
LogP1.29
Rot. Bonds7

About 4-O-benzyl 1-O-[2-(2-methylidene-4-oxo-1H-pyrimidin-5-yl)ethyl] (E)-but-2-enedioate

4-O-benzyl 1-O-[2-(2-methylidene-4-oxo-1H-pyrimidin-5-yl)ethyl] (E)-but-2-enedioate (PubChem CID 122463751) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is 4-O-benzyl 1-O-[2-(2-methylidene-4-oxo-1H-pyrimidin-5-yl)ethyl] (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-benzyl 1-O-[2-(2-methylidene-4-oxo-1H-pyrimidin-5-yl)ethyl] (E)-but-2-enedioate
PubChem CID122463751
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name4-O-benzyl 1-O-[2-(2-methylidene-4-oxo-1H-pyrimidin-5-yl)ethyl] (E)-but-2-enedioate
SMILESC=C1NC=C(CCOC(=O)/C=C/C(=O)OCc2ccccc2)C(=O)N1
InChIInChI=1S/C18H18N2O5/c1-13-19-11-15(18(23)20-13)9-10-24-16(21)7-8-17(22)25-12-14-5-3-2-4-6-14/h2-8,11,19H,1,9-10,12H2,(H,20,23)/b8-7+
InChIKeyQYOPTVYHSGUPKO-BQYQJAHWSA-N
XLogP1.29
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-O-benzyl 1-O-[2-(2-methylidene-4-oxo-1H-pyrimidin-5-yl)ethyl] (E)-but-2-enedioate with MolForge

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Related Compounds

azane;4-oxo-4-phenylmethoxybut-2-enoic acid
CID 77366810
4-oxo-4-phenylmethoxybut-2-enoate
CID 53421494
4-O-[3-(2,4-dioxo-1H-pyrimidin-5-yl)propyl] 1-O-[3-(2-methylidene-4-oxo-1H-pyrimidin-5-yl)propyl] (E)-but-2-enedioate
CID 122463757
benzyl prop-2-enoate;2-phenylethyl prop-2-enoate
CID 159252010
benzyl prop-2-enoate;but-2-enedioic acid
CID 70273802
methane;bis((Z)-4-oxo-4-phenylmethoxybut-2-enoate);tin(2+)
CID 101318155
(E)-4-oxo-4-(3-phenylpropoxy)but-2-enoic acid
CID 54583605
dibenzyl (Z)-but-2-enedioate;diphenyl (Z)-but-2-enedioate
CID 160774605
1-O-benzyl 4-O-fluoro (E)-but-2-enedioate
CID 174410585
benzyl (E)-3-aminoprop-2-enoate
CID 12649137
1-O-benzyl 4-O-nitro (Z)-but-2-enedioate
CID 174849176
4-O-benzyl 1-O-decyl (Z)-but-2-enedioate
CID 5369272

Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 1-O-[2-(2-methylidene-4-oxo-1H-pyrimidin-5-yl)ethyl] (E)-but-2-enedioate?
The IUPAC name of 4-O-benzyl 1-O-[2-(2-methylidene-4-oxo-1H-pyrimidin-5-yl)ethyl] (E)-but-2-enedioate (CID 122463751) is 4-O-benzyl 1-O-[2-(2-methylidene-4-oxo-1H-pyrimidin-5-yl)ethyl] (E)-but-2-enedioate.
What is the SMILES notation for 4-O-benzyl 1-O-[2-(2-methylidene-4-oxo-1H-pyrimidin-5-yl)ethyl] (E)-but-2-enedioate?
The canonical SMILES for 4-O-benzyl 1-O-[2-(2-methylidene-4-oxo-1H-pyrimidin-5-yl)ethyl] (E)-but-2-enedioate is C=C1NC=C(CCOC(=O)/C=C/C(=O)OCc2ccccc2)C(=O)N1.
What is the InChIKey of 4-O-benzyl 1-O-[2-(2-methylidene-4-oxo-1H-pyrimidin-5-yl)ethyl] (E)-but-2-enedioate?
The InChIKey is QYOPTVYHSGUPKO-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-13-19-11-15(18(23)20-13)9-10-24-16(21)7-8-17(22)25-12-14-5-3-2-4-6-14/h2-8,11,19H,1,9-10,12H2,(H,20,23)/b8-7+.
What are the key properties of 4-O-benzyl 1-O-[2-(2-methylidene-4-oxo-1H-pyrimidin-5-yl)ethyl] (E)-but-2-enedioate?
4-O-benzyl 1-O-[2-(2-methylidene-4-oxo-1H-pyrimidin-5-yl)ethyl] (E)-but-2-enedioate has a molecular weight of 342.35 g/mol, XLogP of 1.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 1-O-[2-(2-methylidene-4-oxo-1H-pyrimidin-5-yl)ethyl] (E)-but-2-enedioate is sourced from PubChem (CID 122463751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).