4-methoxy-5-phenyltriazine;2-octan-3-yloxyphenol

C24H31N3O3 — CID 66601019

IUPAC4-methoxy-5-phenyltriazine;2-octan-3-yloxyphenol
SMILESCCCCCC(CC)Oc1ccccc1O.COc1nnncc1-c1ccccc1
InChIInChI=1S/C14H22O2.C10H9N3O/c1-3-5-6-9-12(4-2)16-14-11-8-7-10-13(14)15;1-14-10-9(7-11-13-12-10)8-5-3-2-4-6-8/h7-8,10-12,15H,3-6,9H2,1-2H3;2-7H,1H3
InChIKeyHNPOWVPXDXCYQU-UHFFFAOYSA-N
MW409.53 g/mol
LogP5.68
Rot. Bonds9

About 4-methoxy-5-phenyltriazine;2-octan-3-yloxyphenol

4-methoxy-5-phenyltriazine;2-octan-3-yloxyphenol (PubChem CID 66601019) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is 4-methoxy-5-phenyltriazine;2-octan-3-yloxyphenol.

Molecular Properties

Compound Name4-methoxy-5-phenyltriazine;2-octan-3-yloxyphenol
PubChem CID66601019
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name4-methoxy-5-phenyltriazine;2-octan-3-yloxyphenol
SMILESCCCCCC(CC)Oc1ccccc1O.COc1nnncc1-c1ccccc1
InChIInChI=1S/C14H22O2.C10H9N3O/c1-3-5-6-9-12(4-2)16-14-11-8-7-10-13(14)15;1-14-10-9(7-11-13-12-10)8-5-3-2-4-6-8/h7-8,10-12,15H,3-6,9H2,1-2H3;2-7H,1H3
InChIKeyHNPOWVPXDXCYQU-UHFFFAOYSA-N
XLogP5.68
TPSA77.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,2-di(octan-3-yloxy)benzene
CID 168861859
2-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)hexan-2-yloxy]phenol
CID 142674410
(E)-3-(2-octadecan-3-yloxyphenyl)prop-2-enoic acid
CID 67842943
2-(2-methoxyphenoxy)decanoic acid
CID 21317194
2-(1-phenylpentoxy)phenol
CID 67179241
1-[(2S)-octan-2-yl]oxy-2-phenylbenzene
CID 122219918
4-octan-3-yloxyphenol
CID 54268247
(Z)-12-(2-methoxyphenoxy)octadec-9-enoic acid
CID 170156922
2-tetradecan-5-yloxybenzoic acid
CID 54162173
3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenoxy]hexan-1-ol
CID 139735231
undecan-6-yloxybenzene
CID 130316504
5-[2-(3-ethyloctan-3-yloxy)phenyl]-4-(2-methoxyphenyl)triazine
CID 23154398

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-5-phenyltriazine;2-octan-3-yloxyphenol?
The IUPAC name of 4-methoxy-5-phenyltriazine;2-octan-3-yloxyphenol (CID 66601019) is 4-methoxy-5-phenyltriazine;2-octan-3-yloxyphenol.
What is the SMILES notation for 4-methoxy-5-phenyltriazine;2-octan-3-yloxyphenol?
The canonical SMILES for 4-methoxy-5-phenyltriazine;2-octan-3-yloxyphenol is CCCCCC(CC)Oc1ccccc1O.COc1nnncc1-c1ccccc1.
What is the InChIKey of 4-methoxy-5-phenyltriazine;2-octan-3-yloxyphenol?
The InChIKey is HNPOWVPXDXCYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2.C10H9N3O/c1-3-5-6-9-12(4-2)16-14-11-8-7-10-13(14)15;1-14-10-9(7-11-13-12-10)8-5-3-2-4-6-8/h7-8,10-12,15H,3-6,9H2,1-2H3;2-7H,1H3.
What are the key properties of 4-methoxy-5-phenyltriazine;2-octan-3-yloxyphenol?
4-methoxy-5-phenyltriazine;2-octan-3-yloxyphenol has a molecular weight of 409.53 g/mol, XLogP of 5.68, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-5-phenyltriazine;2-octan-3-yloxyphenol is sourced from PubChem (CID 66601019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).