ethyl 4-[5-[(Z)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]furan-2-yl]benzoate

C19H15N3O7 — CID 126333909

IUPACethyl 4-[5-[(Z)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(/C=C\c3nc(O)c([N+](=O)[O-])c(=O)[nH]3)o2)cc1
InChIInChI=1S/C19H15N3O7/c1-2-28-19(25)12-5-3-11(4-6-12)14-9-7-13(29-14)8-10-15-20-17(23)16(22(26)27)18(24)21-15/h3-10H,2H2,1H3,(H2,20,21,23,24)/b10-8-
InChIKeyMPEOZDCIFUFMER-NTMALXAHSA-N
MW397.34 g/mol
LogP2.99
Rot. Bonds6

About ethyl 4-[5-[(Z)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]furan-2-yl]benzoate

ethyl 4-[5-[(Z)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]furan-2-yl]benzoate (PubChem CID 126333909) has the molecular formula C19H15N3O7 and a molecular weight of 397.34 g/mol. Its IUPAC name is ethyl 4-[5-[(Z)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-[(Z)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]furan-2-yl]benzoate
PubChem CID126333909
Molecular FormulaC19H15N3O7
Molecular Weight397.34 g/mol
Exact Mass397.09
IUPAC Nameethyl 4-[5-[(Z)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(/C=C\c3nc(O)c([N+](=O)[O-])c(=O)[nH]3)o2)cc1
InChIInChI=1S/C19H15N3O7/c1-2-28-19(25)12-5-3-11(4-6-12)14-9-7-13(29-14)8-10-15-20-17(23)16(22(26)27)18(24)21-15/h3-10H,2H2,1H3,(H2,20,21,23,24)/b10-8-
InChIKeyMPEOZDCIFUFMER-NTMALXAHSA-N
XLogP2.99
TPSA148.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.34
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(Z)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]furan-2-yl]benzoate?
The IUPAC name of ethyl 4-[5-[(Z)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]furan-2-yl]benzoate (CID 126333909) is ethyl 4-[5-[(Z)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]furan-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-[(Z)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]furan-2-yl]benzoate?
The canonical SMILES for ethyl 4-[5-[(Z)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]furan-2-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(/C=C\c3nc(O)c([N+](=O)[O-])c(=O)[nH]3)o2)cc1.
What is the InChIKey of ethyl 4-[5-[(Z)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]furan-2-yl]benzoate?
The InChIKey is MPEOZDCIFUFMER-NTMALXAHSA-N. The full InChI is InChI=1S/C19H15N3O7/c1-2-28-19(25)12-5-3-11(4-6-12)14-9-7-13(29-14)8-10-15-20-17(23)16(22(26)27)18(24)21-15/h3-10H,2H2,1H3,(H2,20,21,23,24)/b10-8-.
What are the key properties of ethyl 4-[5-[(Z)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]furan-2-yl]benzoate?
ethyl 4-[5-[(Z)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]furan-2-yl]benzoate has a molecular weight of 397.34 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[(Z)-2-(4-hydroxy-5-nitro-6-oxo-1H-pyrimidin-2-yl)ethenyl]furan-2-yl]benzoate is sourced from PubChem (CID 126333909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).