1-[3-(2-methoxyethoxy)-4-phenoxyphenyl]-3-(3-methoxyphenyl)-1,3,5-triazinane-2,4,6-trione

C25H23N3O7 — CID 139434092

IUPAC1-[3-(2-methoxyethoxy)-4-phenoxyphenyl]-3-(3-methoxyphenyl)-1,3,5-triazinane-2,4,6-trione
SMILESCOCCOc1cc(-n2c(=O)[nH]c(=O)n(-c3cccc(OC)c3)c2=O)ccc1Oc1ccccc1
InChIInChI=1S/C25H23N3O7/c1-32-13-14-34-22-16-18(11-12-21(22)35-19-8-4-3-5-9-19)28-24(30)26-23(29)27(25(28)31)17-7-6-10-20(15-17)33-2/h3-12,15-16H,13-14H2,1-2H3,(H,26,29,30)
InChIKeyRQYDZTOCYIHWDU-UHFFFAOYSA-N
MW477.47 g/mol
LogP2.50
Rot. Bonds9

About 1-[3-(2-methoxyethoxy)-4-phenoxyphenyl]-3-(3-methoxyphenyl)-1,3,5-triazinane-2,4,6-trione

1-[3-(2-methoxyethoxy)-4-phenoxyphenyl]-3-(3-methoxyphenyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 139434092) has the molecular formula C25H23N3O7 and a molecular weight of 477.47 g/mol. Its IUPAC name is 1-[3-(2-methoxyethoxy)-4-phenoxyphenyl]-3-(3-methoxyphenyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[3-(2-methoxyethoxy)-4-phenoxyphenyl]-3-(3-methoxyphenyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID139434092
Molecular FormulaC25H23N3O7
Molecular Weight477.47 g/mol
Exact Mass477.15
IUPAC Name1-[3-(2-methoxyethoxy)-4-phenoxyphenyl]-3-(3-methoxyphenyl)-1,3,5-triazinane-2,4,6-trione
SMILESCOCCOc1cc(-n2c(=O)[nH]c(=O)n(-c3cccc(OC)c3)c2=O)ccc1Oc1ccccc1
InChIInChI=1S/C25H23N3O7/c1-32-13-14-34-22-16-18(11-12-21(22)35-19-8-4-3-5-9-19)28-24(30)26-23(29)27(25(28)31)17-7-6-10-20(15-17)33-2/h3-12,15-16H,13-14H2,1-2H3,(H,26,29,30)
InChIKeyRQYDZTOCYIHWDU-UHFFFAOYSA-N
XLogP2.50
TPSA113.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.47
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methoxy-4-phenoxyphenyl)-3-(3-methoxyphenyl)-1,3,5-triazinane-2,4,6-trione
CID 139434118
1-(3-methoxyphenyl)-3-(3-methyl-4-phenoxyphenyl)-1,3,5-triazinane-2,4,6-trione
CID 139434096
1-(3-methylphenyl)-3-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]-4-phenoxyphenyl]-1,3,5-triazinane-2,4,6-trione
CID 175231785
1-[3-(1H-imidazol-5-ylmethoxy)-4-phenoxyphenyl]-3-(3-methylphenyl)-1,3,5-triazinane-2,4,6-trione
CID 153381313
1-(3-methylphenyl)-3-[3-(2-oxo-2-pyrazol-1-ylethoxy)-4-phenoxyphenyl]-1,3,5-triazinane-2,4,6-trione
CID 150687400
1,4-dimethoxy-2-(2-methoxyethoxy)benzene
CID 132577892
1-(3-methoxy-4-phenoxyphenyl)-3-(3-methoxyphenyl)urea
CID 139434076
4-hydroxy-3-[4-(5-methoxy-2-methylphenoxy)phenyl]-5-methyl-1H-imidazol-2-one
CID 123618505
3-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]-4-[3-(2-methoxyethoxy)phenoxy]benzonitrile
CID 56925899
3-(3-methoxyphenyl)-2-oxo-1H-imidazole-4-carboxylic acid
CID 82475750
4-[4-(2-aminoethoxy)-3-methoxyphenyl]-1,2,4-triazolidine-3,5-dione
CID 137334067
2-[3-(2-methoxyethoxy)phenyl]isoindole-1,3-dione
CID 17169748

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methoxyethoxy)-4-phenoxyphenyl]-3-(3-methoxyphenyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-[3-(2-methoxyethoxy)-4-phenoxyphenyl]-3-(3-methoxyphenyl)-1,3,5-triazinane-2,4,6-trione (CID 139434092) is 1-[3-(2-methoxyethoxy)-4-phenoxyphenyl]-3-(3-methoxyphenyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-[3-(2-methoxyethoxy)-4-phenoxyphenyl]-3-(3-methoxyphenyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-[3-(2-methoxyethoxy)-4-phenoxyphenyl]-3-(3-methoxyphenyl)-1,3,5-triazinane-2,4,6-trione is COCCOc1cc(-n2c(=O)[nH]c(=O)n(-c3cccc(OC)c3)c2=O)ccc1Oc1ccccc1.
What is the InChIKey of 1-[3-(2-methoxyethoxy)-4-phenoxyphenyl]-3-(3-methoxyphenyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is RQYDZTOCYIHWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O7/c1-32-13-14-34-22-16-18(11-12-21(22)35-19-8-4-3-5-9-19)28-24(30)26-23(29)27(25(28)31)17-7-6-10-20(15-17)33-2/h3-12,15-16H,13-14H2,1-2H3,(H,26,29,30).
What are the key properties of 1-[3-(2-methoxyethoxy)-4-phenoxyphenyl]-3-(3-methoxyphenyl)-1,3,5-triazinane-2,4,6-trione?
1-[3-(2-methoxyethoxy)-4-phenoxyphenyl]-3-(3-methoxyphenyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 477.47 g/mol, XLogP of 2.50, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methoxyethoxy)-4-phenoxyphenyl]-3-(3-methoxyphenyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 139434092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).