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

C30H27N3O11 — CID 142073089

About 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

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 (PubChem CID 142073089) has the molecular formula C30H27N3O11 and a molecular weight of 605.56 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 142073089
• Molecular Formula: C30H27N3O11
• Molecular Weight: 605.56 g/mol
• Exact Mass: 605.16
• IUPAC Name: 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
• SMILES: CC(C=O)Oc1ccc(-c2nc(-c3ccc(OC(C)C(=O)O)cc3O)nc(-c3ccc(OC(C)C(=O)O)cc3O)n2)c(O)c1
• InChI: InChI=1S/C30H27N3O11/c1-14(13-34)42-17-4-7-20(23(35)10-17)26-31-27(21-8-5-18(11-24(21)36)43-15(2)29(38)39)33-28(32-26)22-9-6-19(12-25(22)37)44-16(3)30(40)41/h4-16,35-37H,1-3H3,(H,38,39)(H,40,41)
• InChIKey: GPLBLMSKHRQMJO-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 218.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.56
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C=O)Oc1ccc(-c2nc(-c3ccc(OC(C)C(=O)O)cc3O)nc(-c3ccc(OC(C)C(=O)O)cc3O)n2)c(O)c1.

What is the InChIKey of 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?

The InChIKey is GPLBLMSKHRQMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O11/c1-14(13-34)42-17-4-7-20(23(35)10-17)26-31-27(21-8-5-18(11-24(21)36)43-15(2)29(38)39)33-28(32-26)22-9-6-19(12-25(22)37)44-16(3)30(40)41/h4-16,35-37H,1-3H3,(H,38,39)(H,40,41).

What are the key properties of 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?

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 has a molecular weight of 605.56 g/mol, XLogP of 3.66, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 142073089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).