methyl 2-[[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-oxo-1H-pyrimidin-4-yl]oxy]-5-methoxybenzoate

C18H18N2O7 — CID 56670080

IUPACmethyl 2-[[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-oxo-1H-pyrimidin-4-yl]oxy]-5-methoxybenzoate
SMILESCCOC(=O)/C=C/c1c(Oc2ccc(OC)cc2C(=O)OC)nc[nH]c1=O
InChIInChI=1S/C18H18N2O7/c1-4-26-15(21)8-6-12-16(22)19-10-20-17(12)27-14-7-5-11(24-2)9-13(14)18(23)25-3/h5-10H,4H2,1-3H3,(H,19,20,22)/b8-6+
InChIKeyPKVWPXXBPCAJGP-SOFGYWHQSA-N
MW374.35 g/mol
LogP1.93
Rot. Bonds7

About methyl 2-[[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-oxo-1H-pyrimidin-4-yl]oxy]-5-methoxybenzoate

methyl 2-[[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-oxo-1H-pyrimidin-4-yl]oxy]-5-methoxybenzoate (PubChem CID 56670080) has the molecular formula C18H18N2O7 and a molecular weight of 374.35 g/mol. Its IUPAC name is methyl 2-[[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-oxo-1H-pyrimidin-4-yl]oxy]-5-methoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-oxo-1H-pyrimidin-4-yl]oxy]-5-methoxybenzoate
PubChem CID56670080
Molecular FormulaC18H18N2O7
Molecular Weight374.35 g/mol
Exact Mass374.11
IUPAC Namemethyl 2-[[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-oxo-1H-pyrimidin-4-yl]oxy]-5-methoxybenzoate
SMILESCCOC(=O)/C=C/c1c(Oc2ccc(OC)cc2C(=O)OC)nc[nH]c1=O
InChIInChI=1S/C18H18N2O7/c1-4-26-15(21)8-6-12-16(22)19-10-20-17(12)27-14-7-5-11(24-2)9-13(14)18(23)25-3/h5-10H,4H2,1-3H3,(H,19,20,22)/b8-6+
InChIKeyPKVWPXXBPCAJGP-SOFGYWHQSA-N
XLogP1.93
TPSA116.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-oxo-1H-pyrimidin-4-yl]oxy]-5-methoxybenzoate?
The IUPAC name of methyl 2-[[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-oxo-1H-pyrimidin-4-yl]oxy]-5-methoxybenzoate (CID 56670080) is methyl 2-[[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-oxo-1H-pyrimidin-4-yl]oxy]-5-methoxybenzoate.
What is the SMILES notation for methyl 2-[[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-oxo-1H-pyrimidin-4-yl]oxy]-5-methoxybenzoate?
The canonical SMILES for methyl 2-[[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-oxo-1H-pyrimidin-4-yl]oxy]-5-methoxybenzoate is CCOC(=O)/C=C/c1c(Oc2ccc(OC)cc2C(=O)OC)nc[nH]c1=O.
What is the InChIKey of methyl 2-[[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-oxo-1H-pyrimidin-4-yl]oxy]-5-methoxybenzoate?
The InChIKey is PKVWPXXBPCAJGP-SOFGYWHQSA-N. The full InChI is InChI=1S/C18H18N2O7/c1-4-26-15(21)8-6-12-16(22)19-10-20-17(12)27-14-7-5-11(24-2)9-13(14)18(23)25-3/h5-10H,4H2,1-3H3,(H,19,20,22)/b8-6+.
What are the key properties of methyl 2-[[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-oxo-1H-pyrimidin-4-yl]oxy]-5-methoxybenzoate?
methyl 2-[[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-oxo-1H-pyrimidin-4-yl]oxy]-5-methoxybenzoate has a molecular weight of 374.35 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-oxo-1H-pyrimidin-4-yl]oxy]-5-methoxybenzoate is sourced from PubChem (CID 56670080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).