1,4-diethyl-6-hexoxycyclohexa-2,4-dien-1-ol;5-methoxy-4-phenyltriazine

C26H37N3O3 — CID 175431463

IUPAC1,4-diethyl-6-hexoxycyclohexa-2,4-dien-1-ol;5-methoxy-4-phenyltriazine
SMILESCCCCCCOC1C=C(CC)C=CC1(O)CC.COc1cnnnc1-c1ccccc1
InChIInChI=1S/C16H28O2.C10H9N3O/c1-4-7-8-9-12-18-15-13-14(5-2)10-11-16(15,17)6-3;1-14-9-7-11-13-12-10(9)8-5-3-2-4-6-8/h10-11,13,15,17H,4-9,12H2,1-3H3;2-7H,1H3
InChIKeyPKYZYNXERXUYAR-UHFFFAOYSA-N
MW439.60 g/mol
LogP5.55
Rot. Bonds10

About 1,4-diethyl-6-hexoxycyclohexa-2,4-dien-1-ol;5-methoxy-4-phenyltriazine

1,4-diethyl-6-hexoxycyclohexa-2,4-dien-1-ol;5-methoxy-4-phenyltriazine (PubChem CID 175431463) has the molecular formula C26H37N3O3 and a molecular weight of 439.60 g/mol. Its IUPAC name is 1,4-diethyl-6-hexoxycyclohexa-2,4-dien-1-ol;5-methoxy-4-phenyltriazine.

Molecular Properties

Compound Name1,4-diethyl-6-hexoxycyclohexa-2,4-dien-1-ol;5-methoxy-4-phenyltriazine
PubChem CID175431463
Molecular FormulaC26H37N3O3
Molecular Weight439.60 g/mol
Exact Mass439.28
IUPAC Name1,4-diethyl-6-hexoxycyclohexa-2,4-dien-1-ol;5-methoxy-4-phenyltriazine
SMILESCCCCCCOC1C=C(CC)C=CC1(O)CC.COc1cnnnc1-c1ccccc1
InChIInChI=1S/C16H28O2.C10H9N3O/c1-4-7-8-9-12-18-15-13-14(5-2)10-11-16(15,17)6-3;1-14-9-7-11-13-12-10(9)8-5-3-2-4-6-8/h10-11,13,15,17H,4-9,12H2,1-3H3;2-7H,1H3
InChIKeyPKYZYNXERXUYAR-UHFFFAOYSA-N
XLogP5.55
TPSA77.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.60
LogP ≤ 55.55
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

3-ethyl-2-hexoxyphenol;5-methoxy-4-phenyltriazine
CID 66601021
3-(3-ethyloctan-3-yloxy)phenol;5-methoxy-4-phenyltriazine
CID 160665159
4-ethyl-5-hexoxy-6-phenyltriazine
CID 67125281
4-(2,3-dioctoxyphenyl)-5-methoxy-6-phenyltriazine
CID 150639751
1-octadecoxy-2-phenylbenzene
CID 70983974
5-ethyl-4-hexoxy-2-methoxy-3-phenylphenol;triazine
CID 87522650
4-chloro-5-pentoxytriazine
CID 88526030
dodecoxy-dimethyl-(2-phenylphenoxy)silane
CID 91744976
dimethyl-octoxy-(2-phenylphenoxy)silane
CID 91734404
1,1'-biphenyl;hexadecane
CID 173308514
1-ethyl-6-hexoxy-4-methoxy-5-phenyl-2H-triazine
CID 174592164
4-methoxy-5-phenyltriazine;2-octan-3-yloxyphenol
CID 66601019

Frequently Asked Questions

What is the IUPAC name of 1,4-diethyl-6-hexoxycyclohexa-2,4-dien-1-ol;5-methoxy-4-phenyltriazine?
The IUPAC name of 1,4-diethyl-6-hexoxycyclohexa-2,4-dien-1-ol;5-methoxy-4-phenyltriazine (CID 175431463) is 1,4-diethyl-6-hexoxycyclohexa-2,4-dien-1-ol;5-methoxy-4-phenyltriazine.
What is the SMILES notation for 1,4-diethyl-6-hexoxycyclohexa-2,4-dien-1-ol;5-methoxy-4-phenyltriazine?
The canonical SMILES for 1,4-diethyl-6-hexoxycyclohexa-2,4-dien-1-ol;5-methoxy-4-phenyltriazine is CCCCCCOC1C=C(CC)C=CC1(O)CC.COc1cnnnc1-c1ccccc1.
What is the InChIKey of 1,4-diethyl-6-hexoxycyclohexa-2,4-dien-1-ol;5-methoxy-4-phenyltriazine?
The InChIKey is PKYZYNXERXUYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2.C10H9N3O/c1-4-7-8-9-12-18-15-13-14(5-2)10-11-16(15,17)6-3;1-14-9-7-11-13-12-10(9)8-5-3-2-4-6-8/h10-11,13,15,17H,4-9,12H2,1-3H3;2-7H,1H3.
What are the key properties of 1,4-diethyl-6-hexoxycyclohexa-2,4-dien-1-ol;5-methoxy-4-phenyltriazine?
1,4-diethyl-6-hexoxycyclohexa-2,4-dien-1-ol;5-methoxy-4-phenyltriazine has a molecular weight of 439.60 g/mol, XLogP of 5.55, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diethyl-6-hexoxycyclohexa-2,4-dien-1-ol;5-methoxy-4-phenyltriazine is sourced from PubChem (CID 175431463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).