1-(3-ethoxy-4-phenoxyphenyl)-3-phenyl-1,3,5-triazinane-2,4,6-trione

C23H19N3O5 — CID 139434077

IUPAC1-(3-ethoxy-4-phenoxyphenyl)-3-phenyl-1,3,5-triazinane-2,4,6-trione
SMILESCCOc1cc(-n2c(=O)[nH]c(=O)n(-c3ccccc3)c2=O)ccc1Oc1ccccc1
InChIInChI=1S/C23H19N3O5/c1-2-30-20-15-17(13-14-19(20)31-18-11-7-4-8-12-18)26-22(28)24-21(27)25(23(26)29)16-9-5-3-6-10-16/h3-15H,2H2,1H3,(H,24,27,28)
InChIKeyMFAVQILVVLOCRT-UHFFFAOYSA-N
MW417.42 g/mol
LogP2.87
Rot. Bonds6

About 1-(3-ethoxy-4-phenoxyphenyl)-3-phenyl-1,3,5-triazinane-2,4,6-trione

1-(3-ethoxy-4-phenoxyphenyl)-3-phenyl-1,3,5-triazinane-2,4,6-trione (PubChem CID 139434077) has the molecular formula C23H19N3O5 and a molecular weight of 417.42 g/mol. Its IUPAC name is 1-(3-ethoxy-4-phenoxyphenyl)-3-phenyl-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(3-ethoxy-4-phenoxyphenyl)-3-phenyl-1,3,5-triazinane-2,4,6-trione
PubChem CID139434077
Molecular FormulaC23H19N3O5
Molecular Weight417.42 g/mol
Exact Mass417.13
IUPAC Name1-(3-ethoxy-4-phenoxyphenyl)-3-phenyl-1,3,5-triazinane-2,4,6-trione
SMILESCCOc1cc(-n2c(=O)[nH]c(=O)n(-c3ccccc3)c2=O)ccc1Oc1ccccc1
InChIInChI=1S/C23H19N3O5/c1-2-30-20-15-17(13-14-19(20)31-18-11-7-4-8-12-18)26-22(28)24-21(27)25(23(26)29)16-9-5-3-6-10-16/h3-15H,2H2,1H3,(H,24,27,28)
InChIKeyMFAVQILVVLOCRT-UHFFFAOYSA-N
XLogP2.87
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-4-phenoxyphenyl)-3-phenyl-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-(3-ethoxy-4-phenoxyphenyl)-3-phenyl-1,3,5-triazinane-2,4,6-trione (CID 139434077) is 1-(3-ethoxy-4-phenoxyphenyl)-3-phenyl-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-(3-ethoxy-4-phenoxyphenyl)-3-phenyl-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-(3-ethoxy-4-phenoxyphenyl)-3-phenyl-1,3,5-triazinane-2,4,6-trione is CCOc1cc(-n2c(=O)[nH]c(=O)n(-c3ccccc3)c2=O)ccc1Oc1ccccc1.
What is the InChIKey of 1-(3-ethoxy-4-phenoxyphenyl)-3-phenyl-1,3,5-triazinane-2,4,6-trione?
The InChIKey is MFAVQILVVLOCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O5/c1-2-30-20-15-17(13-14-19(20)31-18-11-7-4-8-12-18)26-22(28)24-21(27)25(23(26)29)16-9-5-3-6-10-16/h3-15H,2H2,1H3,(H,24,27,28).
What are the key properties of 1-(3-ethoxy-4-phenoxyphenyl)-3-phenyl-1,3,5-triazinane-2,4,6-trione?
1-(3-ethoxy-4-phenoxyphenyl)-3-phenyl-1,3,5-triazinane-2,4,6-trione has a molecular weight of 417.42 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-4-phenoxyphenyl)-3-phenyl-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 139434077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).