5-(3-butoxy-2-hydroxypropoxy)-4-hexyl-2-(4-phenyl-1,3,5-triazin-2-yl)phenol

C28H37N3O4 — CID 135723535

IUPAC5-(3-butoxy-2-hydroxypropoxy)-4-hexyl-2-(4-phenyl-1,3,5-triazin-2-yl)phenol
SMILESCCCCCCc1cc(-c2ncnc(-c3ccccc3)n2)c(O)cc1OCC(O)COCCCC
InChIInChI=1S/C28H37N3O4/c1-3-5-7-9-14-22-16-24(28-30-20-29-27(31-28)21-12-10-8-11-13-21)25(33)17-26(22)35-19-23(32)18-34-15-6-4-2/h8,10-13,16-17,20,23,32-33H,3-7,9,14-15,18-19H2,1-2H3
InChIKeyTXAHJRYMOBKKHM-UHFFFAOYSA-N
MW479.62 g/mol
LogP5.59
Rot. Bonds15

About 5-(3-butoxy-2-hydroxypropoxy)-4-hexyl-2-(4-phenyl-1,3,5-triazin-2-yl)phenol

5-(3-butoxy-2-hydroxypropoxy)-4-hexyl-2-(4-phenyl-1,3,5-triazin-2-yl)phenol (PubChem CID 135723535) has the molecular formula C28H37N3O4 and a molecular weight of 479.62 g/mol. Its IUPAC name is 5-(3-butoxy-2-hydroxypropoxy)-4-hexyl-2-(4-phenyl-1,3,5-triazin-2-yl)phenol.

Molecular Properties

Compound Name5-(3-butoxy-2-hydroxypropoxy)-4-hexyl-2-(4-phenyl-1,3,5-triazin-2-yl)phenol
PubChem CID135723535
Molecular FormulaC28H37N3O4
Molecular Weight479.62 g/mol
Exact Mass479.28
IUPAC Name5-(3-butoxy-2-hydroxypropoxy)-4-hexyl-2-(4-phenyl-1,3,5-triazin-2-yl)phenol
SMILESCCCCCCc1cc(-c2ncnc(-c3ccccc3)n2)c(O)cc1OCC(O)COCCCC
InChIInChI=1S/C28H37N3O4/c1-3-5-7-9-14-22-16-24(28-30-20-29-27(31-28)21-12-10-8-11-13-21)25(33)17-26(22)35-19-23(32)18-34-15-6-4-2/h8,10-13,16-17,20,23,32-33H,3-7,9,14-15,18-19H2,1-2H3
InChIKeyTXAHJRYMOBKKHM-UHFFFAOYSA-N
XLogP5.59
TPSA97.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.62
LogP ≤ 55.59
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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Related Compounds

2-[4-(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(3-dodecoxy-2-hydroxypropoxy)phenol
CID 135843595
2-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-4-hexyl-5-octoxyphenol
CID 135740037
2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(2-hydroxy-3-tridecoxypropoxy)-4-(2-phenylpropan-2-yl)phenol
CID 135704028
4-chloro-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-hexoxyphenol
CID 135843600
(2R)-1-butoxy-3-phenoxypropan-2-ol
CID 36688222
1-(2-aminophenoxy)-3-hexoxypropan-2-ol
CID 62267422
1-octadecoxy-3-pyridin-2-yloxypropan-2-ol
CID 71323407
5-(3-decoxy-2-hydroxypropoxy)-2-[4-(2,4-dimethylphenyl)-6-methyl-1,3,5-triazin-2-yl]phenol
CID 155733634
sodium 2-(3-hexoxy-2-hydroxypropoxy)benzoic acid
CID 23618020
2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(2-hydroxy-3-tridecoxypropoxy)phenol;5-butoxy-2-[4-(4-butoxy-2-hydroxyphenyl)-6-(2,4-dibutoxyphenyl)-1,3,5-triazin-2-yl]phenol
CID 136595116
2-[4,6-bis(4,5-didecoxy-2-hydroxyphenyl)-1,3,5-triazin-2-yl]-4,5-didecoxyphenol
CID 136913141
1-(2-aminophenoxy)-3-pentoxypropan-2-ol
CID 62268656

Frequently Asked Questions

What is the IUPAC name of 5-(3-butoxy-2-hydroxypropoxy)-4-hexyl-2-(4-phenyl-1,3,5-triazin-2-yl)phenol?
The IUPAC name of 5-(3-butoxy-2-hydroxypropoxy)-4-hexyl-2-(4-phenyl-1,3,5-triazin-2-yl)phenol (CID 135723535) is 5-(3-butoxy-2-hydroxypropoxy)-4-hexyl-2-(4-phenyl-1,3,5-triazin-2-yl)phenol.
What is the SMILES notation for 5-(3-butoxy-2-hydroxypropoxy)-4-hexyl-2-(4-phenyl-1,3,5-triazin-2-yl)phenol?
The canonical SMILES for 5-(3-butoxy-2-hydroxypropoxy)-4-hexyl-2-(4-phenyl-1,3,5-triazin-2-yl)phenol is CCCCCCc1cc(-c2ncnc(-c3ccccc3)n2)c(O)cc1OCC(O)COCCCC.
What is the InChIKey of 5-(3-butoxy-2-hydroxypropoxy)-4-hexyl-2-(4-phenyl-1,3,5-triazin-2-yl)phenol?
The InChIKey is TXAHJRYMOBKKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O4/c1-3-5-7-9-14-22-16-24(28-30-20-29-27(31-28)21-12-10-8-11-13-21)25(33)17-26(22)35-19-23(32)18-34-15-6-4-2/h8,10-13,16-17,20,23,32-33H,3-7,9,14-15,18-19H2,1-2H3.
What are the key properties of 5-(3-butoxy-2-hydroxypropoxy)-4-hexyl-2-(4-phenyl-1,3,5-triazin-2-yl)phenol?
5-(3-butoxy-2-hydroxypropoxy)-4-hexyl-2-(4-phenyl-1,3,5-triazin-2-yl)phenol has a molecular weight of 479.62 g/mol, XLogP of 5.59, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-butoxy-2-hydroxypropoxy)-4-hexyl-2-(4-phenyl-1,3,5-triazin-2-yl)phenol is sourced from PubChem (CID 135723535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).