1-(4-phenoxy-3-propan-2-yloxyphenyl)-3-phenyl-1,3,5-triazinane-2,4,6-trione

C24H21N3O5 — CID 139434035

IUPAC1-(4-phenoxy-3-propan-2-yloxyphenyl)-3-phenyl-1,3,5-triazinane-2,4,6-trione
SMILESCC(C)Oc1cc(-n2c(=O)[nH]c(=O)n(-c3ccccc3)c2=O)ccc1Oc1ccccc1
InChIInChI=1S/C24H21N3O5/c1-16(2)31-21-15-18(13-14-20(21)32-19-11-7-4-8-12-19)27-23(29)25-22(28)26(24(27)30)17-9-5-3-6-10-17/h3-16H,1-2H3,(H,25,28,29)
InChIKeyPBVOOPRLAZWVOD-UHFFFAOYSA-N
MW431.45 g/mol
LogP3.26
Rot. Bonds6

About 1-(4-phenoxy-3-propan-2-yloxyphenyl)-3-phenyl-1,3,5-triazinane-2,4,6-trione

1-(4-phenoxy-3-propan-2-yloxyphenyl)-3-phenyl-1,3,5-triazinane-2,4,6-trione (PubChem CID 139434035) has the molecular formula C24H21N3O5 and a molecular weight of 431.45 g/mol. Its IUPAC name is 1-(4-phenoxy-3-propan-2-yloxyphenyl)-3-phenyl-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(4-phenoxy-3-propan-2-yloxyphenyl)-3-phenyl-1,3,5-triazinane-2,4,6-trione
PubChem CID139434035
Molecular FormulaC24H21N3O5
Molecular Weight431.45 g/mol
Exact Mass431.15
IUPAC Name1-(4-phenoxy-3-propan-2-yloxyphenyl)-3-phenyl-1,3,5-triazinane-2,4,6-trione
SMILESCC(C)Oc1cc(-n2c(=O)[nH]c(=O)n(-c3ccccc3)c2=O)ccc1Oc1ccccc1
InChIInChI=1S/C24H21N3O5/c1-16(2)31-21-15-18(13-14-20(21)32-19-11-7-4-8-12-19)27-23(29)25-22(28)26(24(27)30)17-9-5-3-6-10-17/h3-16H,1-2H3,(H,25,28,29)
InChIKeyPBVOOPRLAZWVOD-UHFFFAOYSA-N
XLogP3.26
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-phenoxy-3-propan-2-yloxyphenyl)-3-phenyl-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-(4-phenoxy-3-propan-2-yloxyphenyl)-3-phenyl-1,3,5-triazinane-2,4,6-trione (CID 139434035) is 1-(4-phenoxy-3-propan-2-yloxyphenyl)-3-phenyl-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-(4-phenoxy-3-propan-2-yloxyphenyl)-3-phenyl-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-(4-phenoxy-3-propan-2-yloxyphenyl)-3-phenyl-1,3,5-triazinane-2,4,6-trione is CC(C)Oc1cc(-n2c(=O)[nH]c(=O)n(-c3ccccc3)c2=O)ccc1Oc1ccccc1.
What is the InChIKey of 1-(4-phenoxy-3-propan-2-yloxyphenyl)-3-phenyl-1,3,5-triazinane-2,4,6-trione?
The InChIKey is PBVOOPRLAZWVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O5/c1-16(2)31-21-15-18(13-14-20(21)32-19-11-7-4-8-12-19)27-23(29)25-22(28)26(24(27)30)17-9-5-3-6-10-17/h3-16H,1-2H3,(H,25,28,29).
What are the key properties of 1-(4-phenoxy-3-propan-2-yloxyphenyl)-3-phenyl-1,3,5-triazinane-2,4,6-trione?
1-(4-phenoxy-3-propan-2-yloxyphenyl)-3-phenyl-1,3,5-triazinane-2,4,6-trione has a molecular weight of 431.45 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenoxy-3-propan-2-yloxyphenyl)-3-phenyl-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 139434035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).