3-[2-[4-(2,4-dimethylphenyl)-6-[2-(3-hydroxypropoxy)phenyl]-1,3,5-triazin-2-yl]phenoxy]propan-1-ol

C29H31N3O4 — CID 57208879

IUPAC3-[2-[4-(2,4-dimethylphenyl)-6-[2-(3-hydroxypropoxy)phenyl]-1,3,5-triazin-2-yl]phenoxy]propan-1-ol
SMILESCc1ccc(-c2nc(-c3ccccc3OCCCO)nc(-c3ccccc3OCCCO)n2)c(C)c1
InChIInChI=1S/C29H31N3O4/c1-20-13-14-22(21(2)19-20)27-30-28(23-9-3-5-11-25(23)35-17-7-15-33)32-29(31-27)24-10-4-6-12-26(24)36-18-8-16-34/h3-6,9-14,19,33-34H,7-8,15-18H2,1-2H3
InChIKeyWOYSNUFVPCTVRM-UHFFFAOYSA-N
MW485.58 g/mol
LogP5.01
Rot. Bonds11

About 3-[2-[4-(2,4-dimethylphenyl)-6-[2-(3-hydroxypropoxy)phenyl]-1,3,5-triazin-2-yl]phenoxy]propan-1-ol

3-[2-[4-(2,4-dimethylphenyl)-6-[2-(3-hydroxypropoxy)phenyl]-1,3,5-triazin-2-yl]phenoxy]propan-1-ol (PubChem CID 57208879) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is 3-[2-[4-(2,4-dimethylphenyl)-6-[2-(3-hydroxypropoxy)phenyl]-1,3,5-triazin-2-yl]phenoxy]propan-1-ol.

Molecular Properties

Compound Name3-[2-[4-(2,4-dimethylphenyl)-6-[2-(3-hydroxypropoxy)phenyl]-1,3,5-triazin-2-yl]phenoxy]propan-1-ol
PubChem CID57208879
Molecular FormulaC29H31N3O4
Molecular Weight485.58 g/mol
Exact Mass485.23
IUPAC Name3-[2-[4-(2,4-dimethylphenyl)-6-[2-(3-hydroxypropoxy)phenyl]-1,3,5-triazin-2-yl]phenoxy]propan-1-ol
SMILESCc1ccc(-c2nc(-c3ccccc3OCCCO)nc(-c3ccccc3OCCCO)n2)c(C)c1
InChIInChI=1S/C29H31N3O4/c1-20-13-14-22(21(2)19-20)27-30-28(23-9-3-5-11-25(23)35-17-7-15-33)32-29(31-27)24-10-4-6-12-26(24)36-18-8-16-34/h3-6,9-14,19,33-34H,7-8,15-18H2,1-2H3
InChIKeyWOYSNUFVPCTVRM-UHFFFAOYSA-N
XLogP5.01
TPSA97.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.58
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2,4-dimethylphenyl)-6-[2-(3-hydroxypropoxy)phenyl]-1,3,5-triazin-2-yl]phenoxy]propan-1-ol?
The IUPAC name of 3-[2-[4-(2,4-dimethylphenyl)-6-[2-(3-hydroxypropoxy)phenyl]-1,3,5-triazin-2-yl]phenoxy]propan-1-ol (CID 57208879) is 3-[2-[4-(2,4-dimethylphenyl)-6-[2-(3-hydroxypropoxy)phenyl]-1,3,5-triazin-2-yl]phenoxy]propan-1-ol.
What is the SMILES notation for 3-[2-[4-(2,4-dimethylphenyl)-6-[2-(3-hydroxypropoxy)phenyl]-1,3,5-triazin-2-yl]phenoxy]propan-1-ol?
The canonical SMILES for 3-[2-[4-(2,4-dimethylphenyl)-6-[2-(3-hydroxypropoxy)phenyl]-1,3,5-triazin-2-yl]phenoxy]propan-1-ol is Cc1ccc(-c2nc(-c3ccccc3OCCCO)nc(-c3ccccc3OCCCO)n2)c(C)c1.
What is the InChIKey of 3-[2-[4-(2,4-dimethylphenyl)-6-[2-(3-hydroxypropoxy)phenyl]-1,3,5-triazin-2-yl]phenoxy]propan-1-ol?
The InChIKey is WOYSNUFVPCTVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-20-13-14-22(21(2)19-20)27-30-28(23-9-3-5-11-25(23)35-17-7-15-33)32-29(31-27)24-10-4-6-12-26(24)36-18-8-16-34/h3-6,9-14,19,33-34H,7-8,15-18H2,1-2H3.
What are the key properties of 3-[2-[4-(2,4-dimethylphenyl)-6-[2-(3-hydroxypropoxy)phenyl]-1,3,5-triazin-2-yl]phenoxy]propan-1-ol?
3-[2-[4-(2,4-dimethylphenyl)-6-[2-(3-hydroxypropoxy)phenyl]-1,3,5-triazin-2-yl]phenoxy]propan-1-ol has a molecular weight of 485.58 g/mol, XLogP of 5.01, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(2,4-dimethylphenyl)-6-[2-(3-hydroxypropoxy)phenyl]-1,3,5-triazin-2-yl]phenoxy]propan-1-ol is sourced from PubChem (CID 57208879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).