2-hydroxyethyl 6-[4-(hydroxymethyl)triazol-1-yl]-2,2,3,3,6-pentamethyl-5-phenylheptanoate

C23H35N3O4 — CID 122500307

IUPAC2-hydroxyethyl 6-[4-(hydroxymethyl)triazol-1-yl]-2,2,3,3,6-pentamethyl-5-phenylheptanoate
SMILESCC(C)(C(CC(C)(C)C(C)(C)C(=O)OCCO)c1ccccc1)n1cc(CO)nn1
InChIInChI=1S/C23H35N3O4/c1-21(2,22(3,4)20(29)30-13-12-27)14-19(17-10-8-7-9-11-17)23(5,6)26-15-18(16-28)24-25-26/h7-11,15,19,27-28H,12-14,16H2,1-6H3
InChIKeyJCJGAIYNXNSQFC-UHFFFAOYSA-N
MW417.55 g/mol
LogP3.27
Rot. Bonds10

About 2-hydroxyethyl 6-[4-(hydroxymethyl)triazol-1-yl]-2,2,3,3,6-pentamethyl-5-phenylheptanoate

2-hydroxyethyl 6-[4-(hydroxymethyl)triazol-1-yl]-2,2,3,3,6-pentamethyl-5-phenylheptanoate (PubChem CID 122500307) has the molecular formula C23H35N3O4 and a molecular weight of 417.55 g/mol. Its IUPAC name is 2-hydroxyethyl 6-[4-(hydroxymethyl)triazol-1-yl]-2,2,3,3,6-pentamethyl-5-phenylheptanoate.

Molecular Properties

Compound Name2-hydroxyethyl 6-[4-(hydroxymethyl)triazol-1-yl]-2,2,3,3,6-pentamethyl-5-phenylheptanoate
PubChem CID122500307
Molecular FormulaC23H35N3O4
Molecular Weight417.55 g/mol
Exact Mass417.26
IUPAC Name2-hydroxyethyl 6-[4-(hydroxymethyl)triazol-1-yl]-2,2,3,3,6-pentamethyl-5-phenylheptanoate
SMILESCC(C)(C(CC(C)(C)C(C)(C)C(=O)OCCO)c1ccccc1)n1cc(CO)nn1
InChIInChI=1S/C23H35N3O4/c1-21(2,22(3,4)20(29)30-13-12-27)14-19(17-10-8-7-9-11-17)23(5,6)26-15-18(16-28)24-25-26/h7-11,15,19,27-28H,12-14,16H2,1-6H3
InChIKeyJCJGAIYNXNSQFC-UHFFFAOYSA-N
XLogP3.27
TPSA97.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-hydroxyethyl 6-[4-(hydroxymethyl)triazol-1-yl]-2,2,3,3,6-pentamethyl-5-phenylheptanoate with MolForge

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Related Compounds

[2-Hydroxy-3-[4-[[methyl(3-phenylpropyl)amino]methyl]triazol-1-yl]propyl] octanoate
CID 46862409
6,6-Dimethyl-2,4-diphenyl-8-oxa-1,11,12-triazabicyclo[8.2.1]trideca-10(13),11-dien-7-one
CID 162407541
6-O-tert-butyl 1-O-prop-2-ynyl 5-[2-[4-[2-[3,5-bis(hydroxymethyl)phenyl]ethyl]triazol-1-yl]butan-2-yl]-3-ethyl-2,2,3-trimethylhexanedioate
CID 89228221
Ethyl 3-[3-(hydroxymethyl)-4-methylphenyl]-5-(1-methyltriazol-4-yl)pentanoate
CID 118170112
Ethyl 5-(1-ethyl-1h-1,2,3-triazol-4-yl)-3-(3-(hydroxymethyl)-4-methylphenyl)pentanoate
CID 118170143
Ethyl 3-[3-(hydroxymethyl)-4-methylphenyl]-5-(1-propyltriazol-4-yl)pentanoate
CID 118170171
Ethyl 3-[3-(hydroxymethyl)-4-methylphenyl]-5-(1-propan-2-yltriazol-4-yl)pentanoate
CID 118170641
2-Hydroxyethyl 4-[4-(hydroxymethyl)triazol-1-yl]-2,2-dimethyl-4-phenylbutanoate
CID 122490371
Ethyl 3-[3-(hydroxymethyl)phenyl]-5-(1-methyltriazol-4-yl)pentanoate
CID 122660613
Tert-butyl 5-(1-ethyltriazol-4-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]-2-methylpentanoate
CID 124141404
Butyl 5-(1-ethyltriazol-4-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]pentanoate
CID 124144149
Butyl 5-(1-ethyltriazol-4-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]-2-methylpentanoate
CID 124144158

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 6-[4-(hydroxymethyl)triazol-1-yl]-2,2,3,3,6-pentamethyl-5-phenylheptanoate?
The IUPAC name of 2-hydroxyethyl 6-[4-(hydroxymethyl)triazol-1-yl]-2,2,3,3,6-pentamethyl-5-phenylheptanoate (CID 122500307) is 2-hydroxyethyl 6-[4-(hydroxymethyl)triazol-1-yl]-2,2,3,3,6-pentamethyl-5-phenylheptanoate.
What is the SMILES notation for 2-hydroxyethyl 6-[4-(hydroxymethyl)triazol-1-yl]-2,2,3,3,6-pentamethyl-5-phenylheptanoate?
The canonical SMILES for 2-hydroxyethyl 6-[4-(hydroxymethyl)triazol-1-yl]-2,2,3,3,6-pentamethyl-5-phenylheptanoate is CC(C)(C(CC(C)(C)C(C)(C)C(=O)OCCO)c1ccccc1)n1cc(CO)nn1.
What is the InChIKey of 2-hydroxyethyl 6-[4-(hydroxymethyl)triazol-1-yl]-2,2,3,3,6-pentamethyl-5-phenylheptanoate?
The InChIKey is JCJGAIYNXNSQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O4/c1-21(2,22(3,4)20(29)30-13-12-27)14-19(17-10-8-7-9-11-17)23(5,6)26-15-18(16-28)24-25-26/h7-11,15,19,27-28H,12-14,16H2,1-6H3.
What are the key properties of 2-hydroxyethyl 6-[4-(hydroxymethyl)triazol-1-yl]-2,2,3,3,6-pentamethyl-5-phenylheptanoate?
2-hydroxyethyl 6-[4-(hydroxymethyl)triazol-1-yl]-2,2,3,3,6-pentamethyl-5-phenylheptanoate has a molecular weight of 417.55 g/mol, XLogP of 3.27, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 6-[4-(hydroxymethyl)triazol-1-yl]-2,2,3,3,6-pentamethyl-5-phenylheptanoate is sourced from PubChem (CID 122500307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).