6-[2-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione

C22H21N3O7 — CID 4273981

IUPAC6-[2-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
SMILESCCOc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OCCOc1ccccc1
InChIInChI=1S/C22H21N3O7/c1-2-30-19-14-15(8-10-17-20(25(28)29)21(26)24-22(27)23-17)9-11-18(19)32-13-12-31-16-6-4-3-5-7-16/h3-11,14H,2,12-13H2,1H3,(H2,23,24,26,27)
InChIKeyIHXZEUWBIHVEBE-UHFFFAOYSA-N
MW439.42 g/mol
LogP3.00
Rot. Bonds10

About 6-[2-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione

6-[2-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione (PubChem CID 4273981) has the molecular formula C22H21N3O7 and a molecular weight of 439.42 g/mol. Its IUPAC name is 6-[2-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[2-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
PubChem CID4273981
Molecular FormulaC22H21N3O7
Molecular Weight439.42 g/mol
Exact Mass439.14
IUPAC Name6-[2-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
SMILESCCOc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OCCOc1ccccc1
InChIInChI=1S/C22H21N3O7/c1-2-30-19-14-15(8-10-17-20(25(28)29)21(26)24-22(27)23-17)9-11-18(19)32-13-12-31-16-6-4-3-5-7-16/h3-11,14H,2,12-13H2,1H3,(H2,23,24,26,27)
InChIKeyIHXZEUWBIHVEBE-UHFFFAOYSA-N
XLogP3.00
TPSA136.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-[2-[3-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 4270063
6-[2-(5-bromo-2-ethoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 2941617
6-[(E)-2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 5349685
5-nitro-6-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]-1H-pyrimidine-2,4-dione
CID 5344236
6-[(E)-2-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 6177841
6-[2-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 2955044
6-[(E)-2-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 6077398
5-nitro-6-[2-(2-propoxyphenyl)ethenyl]-1H-pyrimidine-2,4-dione
CID 2841072
6-[(Z)-2-(3-methoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 92911296
6-[2-[4-(N-methylanilino)phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 3941765
6-[(Z)-2-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 126323230
methyl 2-[2-ethoxy-6-iodo-4-[(Z)-2-(5-nitro-2,4-dioxo-1H-pyrimidin-6-yl)ethenyl]phenoxy]acetate
CID 126324137

Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[2-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione (CID 4273981) is 6-[2-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[2-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[2-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione is CCOc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OCCOc1ccccc1.
What is the InChIKey of 6-[2-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
The InChIKey is IHXZEUWBIHVEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O7/c1-2-30-19-14-15(8-10-17-20(25(28)29)21(26)24-22(27)23-17)9-11-18(19)32-13-12-31-16-6-4-3-5-7-16/h3-11,14H,2,12-13H2,1H3,(H2,23,24,26,27).
What are the key properties of 6-[2-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione?
6-[2-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione has a molecular weight of 439.42 g/mol, XLogP of 3.00, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 4273981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).