3,4-diethyl-2-hexoxyphenol;2-methyl-1-(triazin-4-yl)prop-2-en-1-one

C23H33N3O3 — CID 175349775

IUPAC3,4-diethyl-2-hexoxyphenol;2-methyl-1-(triazin-4-yl)prop-2-en-1-one
SMILESC=C(C)C(=O)c1ccnnn1.CCCCCCOc1c(O)ccc(CC)c1CC
InChIInChI=1S/C16H26O2.C7H7N3O/c1-4-7-8-9-12-18-16-14(6-3)13(5-2)10-11-15(16)17;1-5(2)7(11)6-3-4-8-10-9-6/h10-11,17H,4-9,12H2,1-3H3;3-4H,1H2,2H3
InChIKeyONKOKRPQVVZZQC-UHFFFAOYSA-N
MW399.54 g/mol
LogP5.11
Rot. Bonds10

About 3,4-diethyl-2-hexoxyphenol;2-methyl-1-(triazin-4-yl)prop-2-en-1-one

3,4-diethyl-2-hexoxyphenol;2-methyl-1-(triazin-4-yl)prop-2-en-1-one (PubChem CID 175349775) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is 3,4-diethyl-2-hexoxyphenol;2-methyl-1-(triazin-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3,4-diethyl-2-hexoxyphenol;2-methyl-1-(triazin-4-yl)prop-2-en-1-one
PubChem CID175349775
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Name3,4-diethyl-2-hexoxyphenol;2-methyl-1-(triazin-4-yl)prop-2-en-1-one
SMILESC=C(C)C(=O)c1ccnnn1.CCCCCCOc1c(O)ccc(CC)c1CC
InChIInChI=1S/C16H26O2.C7H7N3O/c1-4-7-8-9-12-18-16-14(6-3)13(5-2)10-11-15(16)17;1-5(2)7(11)6-3-4-8-10-9-6/h10-11,17H,4-9,12H2,1-3H3;3-4H,1H2,2H3
InChIKeyONKOKRPQVVZZQC-UHFFFAOYSA-N
XLogP5.11
TPSA85.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.54
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3,4-diethyl-2-hexoxyphenol;4-(methoxymethyl)triazine
CID 90302238
3,4-diethyl-2-hexoxyphenol;4-(2-methoxyphenyl)triazine
CID 66902350
3,4-diethyl-2-hexoxyphenol;4-methoxy-1-phenyl-2H-triazine
CID 71092188
bis(3-ethyl-2-hexoxyphenol);2-methoxyphenol;triazine
CID 68623566
5-ethyl-4-hexoxy-2-methoxy-3-phenylphenol;triazine
CID 87522650
2,3,4-tridodecoxyphenol
CID 67180426
4-butyl-3-tridecoxybenzene-1,2-diol
CID 154435321
1,2-diethyl-3-hexoxy-4-phenoxybenzene
CID 175596761
3-ethyl-2-hexoxyphenol;5-methoxy-4-phenyltriazine
CID 66601021
hexyl 3,4-diethyl-2-hydroxybenzoate
CID 175409220
4-ethyl-3-hexyl-2-octylphenol
CID 66866506
4-ethyl-2-heptyl-3-pentylphenol
CID 66865655

Frequently Asked Questions

What is the IUPAC name of 3,4-diethyl-2-hexoxyphenol;2-methyl-1-(triazin-4-yl)prop-2-en-1-one?
The IUPAC name of 3,4-diethyl-2-hexoxyphenol;2-methyl-1-(triazin-4-yl)prop-2-en-1-one (CID 175349775) is 3,4-diethyl-2-hexoxyphenol;2-methyl-1-(triazin-4-yl)prop-2-en-1-one.
What is the SMILES notation for 3,4-diethyl-2-hexoxyphenol;2-methyl-1-(triazin-4-yl)prop-2-en-1-one?
The canonical SMILES for 3,4-diethyl-2-hexoxyphenol;2-methyl-1-(triazin-4-yl)prop-2-en-1-one is C=C(C)C(=O)c1ccnnn1.CCCCCCOc1c(O)ccc(CC)c1CC.
What is the InChIKey of 3,4-diethyl-2-hexoxyphenol;2-methyl-1-(triazin-4-yl)prop-2-en-1-one?
The InChIKey is ONKOKRPQVVZZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2.C7H7N3O/c1-4-7-8-9-12-18-16-14(6-3)13(5-2)10-11-15(16)17;1-5(2)7(11)6-3-4-8-10-9-6/h10-11,17H,4-9,12H2,1-3H3;3-4H,1H2,2H3.
What are the key properties of 3,4-diethyl-2-hexoxyphenol;2-methyl-1-(triazin-4-yl)prop-2-en-1-one?
3,4-diethyl-2-hexoxyphenol;2-methyl-1-(triazin-4-yl)prop-2-en-1-one has a molecular weight of 399.54 g/mol, XLogP of 5.11, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethyl-2-hexoxyphenol;2-methyl-1-(triazin-4-yl)prop-2-en-1-one is sourced from PubChem (CID 175349775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).