2-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-N-(4-hydroxy-3-oxobutyl)propanamide

C32H34N4O5 — CID 163418739

IUPAC2-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-N-(4-hydroxy-3-oxobutyl)propanamide
SMILESCc1ccc(-c2nc(-c3ccc(C)cc3C)nc(-c3ccc(OC(C)C(=O)NCCC(=O)CO)cc3O)n2)c(C)c1
InChIInChI=1S/C32H34N4O5/c1-18-6-9-25(20(3)14-18)29-34-30(26-10-7-19(2)15-21(26)4)36-31(35-29)27-11-8-24(16-28(27)39)41-22(5)32(40)33-13-12-23(38)17-37/h6-11,14-16,22,37,39H,12-13,17H2,1-5H3,(H,33,40)
InChIKeyAGQUUMDNTUVURJ-UHFFFAOYSA-N
MW554.65 g/mol
LogP4.65
Rot. Bonds10

About 2-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-N-(4-hydroxy-3-oxobutyl)propanamide

2-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-N-(4-hydroxy-3-oxobutyl)propanamide (PubChem CID 163418739) has the molecular formula C32H34N4O5 and a molecular weight of 554.65 g/mol. Its IUPAC name is 2-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-N-(4-hydroxy-3-oxobutyl)propanamide.

Molecular Properties

Compound Name2-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-N-(4-hydroxy-3-oxobutyl)propanamide
PubChem CID163418739
Molecular FormulaC32H34N4O5
Molecular Weight554.65 g/mol
Exact Mass554.25
IUPAC Name2-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-N-(4-hydroxy-3-oxobutyl)propanamide
SMILESCc1ccc(-c2nc(-c3ccc(C)cc3C)nc(-c3ccc(OC(C)C(=O)NCCC(=O)CO)cc3O)n2)c(C)c1
InChIInChI=1S/C32H34N4O5/c1-18-6-9-25(20(3)14-18)29-34-30(26-10-7-19(2)15-21(26)4)36-31(35-29)27-11-8-24(16-28(27)39)41-22(5)32(40)33-13-12-23(38)17-37/h6-11,14-16,22,37,39H,12-13,17H2,1-5H3,(H,33,40)
InChIKeyAGQUUMDNTUVURJ-UHFFFAOYSA-N
XLogP4.65
TPSA134.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.65
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

methane;2-methoxyethyl 2-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate
CID 158424469
octyl 2-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate
CID 163385500
2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-propoxyphenol
CID 135736962
[1-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-3-hydroxypropan-2-yl] 2-methylprop-2-enoate
CID 136948473
2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]phenol
CID 135671150
2-(4-methylphenoxy)-N-(2-methylpropyl)propanamide
CID 53282928
bis(2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(3-butoxy-2-hydroxypropoxy)phenol);methane
CID 160511620
2-(4-methylphenoxy)-N-[(4-methylphenyl)methyl]propanamide
CID 4221032
4-[2-(4-methylphenoxy)propanoylamino]butanamide
CID 56812745
2-[4-[4-[4-(1-carboxyethoxy)-2-hydroxyphenyl]-6-[2-hydroxy-4-(1-oxopropan-2-yloxy)phenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoic acid
CID 142073089
1-[4-[4-[4-(1-acetyloxypropoxy)-2-hydroxyphenyl]-6-(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propyl acetate
CID 135576270
2-[[2-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]acetyl]-methylamino]ethyl prop-2-enoate
CID 135708091

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-N-(4-hydroxy-3-oxobutyl)propanamide?
The IUPAC name of 2-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-N-(4-hydroxy-3-oxobutyl)propanamide (CID 163418739) is 2-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-N-(4-hydroxy-3-oxobutyl)propanamide.
What is the SMILES notation for 2-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-N-(4-hydroxy-3-oxobutyl)propanamide?
The canonical SMILES for 2-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-N-(4-hydroxy-3-oxobutyl)propanamide is Cc1ccc(-c2nc(-c3ccc(C)cc3C)nc(-c3ccc(OC(C)C(=O)NCCC(=O)CO)cc3O)n2)c(C)c1.
What is the InChIKey of 2-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-N-(4-hydroxy-3-oxobutyl)propanamide?
The InChIKey is AGQUUMDNTUVURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O5/c1-18-6-9-25(20(3)14-18)29-34-30(26-10-7-19(2)15-21(26)4)36-31(35-29)27-11-8-24(16-28(27)39)41-22(5)32(40)33-13-12-23(38)17-37/h6-11,14-16,22,37,39H,12-13,17H2,1-5H3,(H,33,40).
What are the key properties of 2-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-N-(4-hydroxy-3-oxobutyl)propanamide?
2-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-N-(4-hydroxy-3-oxobutyl)propanamide has a molecular weight of 554.65 g/mol, XLogP of 4.65, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-N-(4-hydroxy-3-oxobutyl)propanamide is sourced from PubChem (CID 163418739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).