ethyl 2-[4-[(E)-2-(1,3-dimethyl-5-nitro-2,6-dioxopyrimidin-4-yl)ethenyl]phenoxy]acetate

C18H19N3O7 — CID 11523940

IUPACethyl 2-[4-[(E)-2-(1,3-dimethyl-5-nitro-2,6-dioxopyrimidin-4-yl)ethenyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(/C=C/c2c([N+](=O)[O-])c(=O)n(C)c(=O)n2C)cc1
InChIInChI=1S/C18H19N3O7/c1-4-27-15(22)11-28-13-8-5-12(6-9-13)7-10-14-16(21(25)26)17(23)20(3)18(24)19(14)2/h5-10H,4,11H2,1-3H3/b10-7+
InChIKeyPXGSCRCHQBUYTQ-JXMROGBWSA-N
MW389.36 g/mol
LogP1.10
Rot. Bonds7

About ethyl 2-[4-[(E)-2-(1,3-dimethyl-5-nitro-2,6-dioxopyrimidin-4-yl)ethenyl]phenoxy]acetate

ethyl 2-[4-[(E)-2-(1,3-dimethyl-5-nitro-2,6-dioxopyrimidin-4-yl)ethenyl]phenoxy]acetate (PubChem CID 11523940) has the molecular formula C18H19N3O7 and a molecular weight of 389.36 g/mol. Its IUPAC name is ethyl 2-[4-[(E)-2-(1,3-dimethyl-5-nitro-2,6-dioxopyrimidin-4-yl)ethenyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(E)-2-(1,3-dimethyl-5-nitro-2,6-dioxopyrimidin-4-yl)ethenyl]phenoxy]acetate
PubChem CID11523940
Molecular FormulaC18H19N3O7
Molecular Weight389.36 g/mol
Exact Mass389.12
IUPAC Nameethyl 2-[4-[(E)-2-(1,3-dimethyl-5-nitro-2,6-dioxopyrimidin-4-yl)ethenyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(/C=C/c2c([N+](=O)[O-])c(=O)n(C)c(=O)n2C)cc1
InChIInChI=1S/C18H19N3O7/c1-4-27-15(22)11-28-13-8-5-12(6-9-13)7-10-14-16(21(25)26)17(23)20(3)18(24)19(14)2/h5-10H,4,11H2,1-3H3/b10-7+
InChIKeyPXGSCRCHQBUYTQ-JXMROGBWSA-N
XLogP1.10
TPSA122.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 2-[4-[(E)-2-(1,3-dimethyl-5-nitro-2,6-dioxopyrimidin-4-yl)ethenyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-[(E)-2-(1,3-dimethyl-5-nitro-2,6-dioxopyrimidin-4-yl)ethenyl]phenoxy]acetate (CID 11523940) is ethyl 2-[4-[(E)-2-(1,3-dimethyl-5-nitro-2,6-dioxopyrimidin-4-yl)ethenyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[(E)-2-(1,3-dimethyl-5-nitro-2,6-dioxopyrimidin-4-yl)ethenyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[(E)-2-(1,3-dimethyl-5-nitro-2,6-dioxopyrimidin-4-yl)ethenyl]phenoxy]acetate is CCOC(=O)COc1ccc(/C=C/c2c([N+](=O)[O-])c(=O)n(C)c(=O)n2C)cc1.
What is the InChIKey of ethyl 2-[4-[(E)-2-(1,3-dimethyl-5-nitro-2,6-dioxopyrimidin-4-yl)ethenyl]phenoxy]acetate?
The InChIKey is PXGSCRCHQBUYTQ-JXMROGBWSA-N. The full InChI is InChI=1S/C18H19N3O7/c1-4-27-15(22)11-28-13-8-5-12(6-9-13)7-10-14-16(21(25)26)17(23)20(3)18(24)19(14)2/h5-10H,4,11H2,1-3H3/b10-7+.
What are the key properties of ethyl 2-[4-[(E)-2-(1,3-dimethyl-5-nitro-2,6-dioxopyrimidin-4-yl)ethenyl]phenoxy]acetate?
ethyl 2-[4-[(E)-2-(1,3-dimethyl-5-nitro-2,6-dioxopyrimidin-4-yl)ethenyl]phenoxy]acetate has a molecular weight of 389.36 g/mol, XLogP of 1.10, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(E)-2-(1,3-dimethyl-5-nitro-2,6-dioxopyrimidin-4-yl)ethenyl]phenoxy]acetate is sourced from PubChem (CID 11523940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).