2,5,7,8-tetramethyl-2-[9-(triazol-1-yl)nonyl]-3,4-dihydrochromen-6-ol

C24H37N3O2 — CID 68586332

IUPAC2,5,7,8-tetramethyl-2-[9-(triazol-1-yl)nonyl]-3,4-dihydrochromen-6-ol
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(CCCCCCCCCn1ccnn1)O2
InChIInChI=1S/C24H37N3O2/c1-18-19(2)23-21(20(3)22(18)28)12-14-24(4,29-23)13-10-8-6-5-7-9-11-16-27-17-15-25-26-27/h15,17,28H,5-14,16H2,1-4H3
InChIKeyHQIQCTAFFFMLKO-UHFFFAOYSA-N
MW399.58 g/mol
LogP5.81
Rot. Bonds10

About 2,5,7,8-tetramethyl-2-[9-(triazol-1-yl)nonyl]-3,4-dihydrochromen-6-ol

2,5,7,8-tetramethyl-2-[9-(triazol-1-yl)nonyl]-3,4-dihydrochromen-6-ol (PubChem CID 68586332) has the molecular formula C24H37N3O2 and a molecular weight of 399.58 g/mol. Its IUPAC name is 2,5,7,8-tetramethyl-2-[9-(triazol-1-yl)nonyl]-3,4-dihydrochromen-6-ol.

Molecular Properties

Compound Name2,5,7,8-tetramethyl-2-[9-(triazol-1-yl)nonyl]-3,4-dihydrochromen-6-ol
PubChem CID68586332
Molecular FormulaC24H37N3O2
Molecular Weight399.58 g/mol
Exact Mass399.29
IUPAC Name2,5,7,8-tetramethyl-2-[9-(triazol-1-yl)nonyl]-3,4-dihydrochromen-6-ol
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(CCCCCCCCCn1ccnn1)O2
InChIInChI=1S/C24H37N3O2/c1-18-19(2)23-21(20(3)22(18)28)12-14-24(4,29-23)13-10-8-6-5-7-9-11-16-27-17-15-25-26-27/h15,17,28H,5-14,16H2,1-4H3
InChIKeyHQIQCTAFFFMLKO-UHFFFAOYSA-N
XLogP5.81
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.58
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(9-imidazol-1-ylnonyl)-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol
CID 25067516
(R)-2-(9-(1H-1,2,3-Triazol-1-yl)nonyl)-2,5,7,8-tetramethylchroman-6-ol
CID 25119043
5-[[1-[5-(Dithiolan-3-yl)pentyl]triazol-4-yl]methyl]-2,2,7,8-tetramethyl-3,4-dihydrochromen-6-ol
CID 45101480
2-[1-[5-(Dithiolan-3-yl)pentyl]triazol-4-yl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol
CID 46226493
(R)-1-(9-(6-(tert-butyldimethylsilyloxy)-2,5,7,8-tetramethylchroman-2-yl)nonyl)-1H-1,2,3-triazole
CID 25118684
(2R)-2,5,7,8-tetramethyl-2-[9-(triazol-2-yl)nonyl]-3,4-dihydrochromen-6-ol
CID 25119045
(E)-3-[2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-4-(triazol-1-ylmethyl)phenyl]prop-2-enoic acid
CID 10140486
tert-butyl-dimethyl-[[(2R)-2,5,7,8-tetramethyl-2-[9-(triazol-2-yl)nonyl]-3,4-dihydrochromen-6-yl]oxy]silane
CID 25119044
(E)-3-[2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-4-(triazol-1-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride
CID 68466504
3-[2-[2-(6-Hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-4-(triazol-1-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride
CID 68466505
3-[2-[2-(6-Hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-4-(triazol-1-ylmethyl)phenyl]prop-2-enoic acid
CID 68466506
Tert-butyl-dimethyl-[[2,5,7,8-tetramethyl-2-[9-(triazol-2-yl)nonyl]-3,4-dihydrochromen-6-yl]oxy]silane
CID 68583949

Frequently Asked Questions

What is the IUPAC name of 2,5,7,8-tetramethyl-2-[9-(triazol-1-yl)nonyl]-3,4-dihydrochromen-6-ol?
The IUPAC name of 2,5,7,8-tetramethyl-2-[9-(triazol-1-yl)nonyl]-3,4-dihydrochromen-6-ol (CID 68586332) is 2,5,7,8-tetramethyl-2-[9-(triazol-1-yl)nonyl]-3,4-dihydrochromen-6-ol.
What is the SMILES notation for 2,5,7,8-tetramethyl-2-[9-(triazol-1-yl)nonyl]-3,4-dihydrochromen-6-ol?
The canonical SMILES for 2,5,7,8-tetramethyl-2-[9-(triazol-1-yl)nonyl]-3,4-dihydrochromen-6-ol is Cc1c(C)c2c(c(C)c1O)CCC(C)(CCCCCCCCCn1ccnn1)O2.
What is the InChIKey of 2,5,7,8-tetramethyl-2-[9-(triazol-1-yl)nonyl]-3,4-dihydrochromen-6-ol?
The InChIKey is HQIQCTAFFFMLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O2/c1-18-19(2)23-21(20(3)22(18)28)12-14-24(4,29-23)13-10-8-6-5-7-9-11-16-27-17-15-25-26-27/h15,17,28H,5-14,16H2,1-4H3.
What are the key properties of 2,5,7,8-tetramethyl-2-[9-(triazol-1-yl)nonyl]-3,4-dihydrochromen-6-ol?
2,5,7,8-tetramethyl-2-[9-(triazol-1-yl)nonyl]-3,4-dihydrochromen-6-ol has a molecular weight of 399.58 g/mol, XLogP of 5.81, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,7,8-tetramethyl-2-[9-(triazol-1-yl)nonyl]-3,4-dihydrochromen-6-ol is sourced from PubChem (CID 68586332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).