(3,3,5-trimethylcyclohexyl) 2-hydroxy-2-[2-(pyridine-3-carbonyl)phenyl]acetate

C23H27NO4 — CID 19025882

IUPAC(3,3,5-trimethylcyclohexyl) 2-hydroxy-2-[2-(pyridine-3-carbonyl)phenyl]acetate
SMILESCC1CC(OC(=O)C(O)c2ccccc2C(=O)c2cccnc2)CC(C)(C)C1
InChIInChI=1S/C23H27NO4/c1-15-11-17(13-23(2,3)12-15)28-22(27)21(26)19-9-5-4-8-18(19)20(25)16-7-6-10-24-14-16/h4-10,14-15,17,21,26H,11-13H2,1-3H3
InChIKeyNZUSUAJWVZRNPP-UHFFFAOYSA-N
MW381.47 g/mol
LogP4.10
Rot. Bonds5

About (3,3,5-trimethylcyclohexyl) 2-hydroxy-2-[2-(pyridine-3-carbonyl)phenyl]acetate

(3,3,5-trimethylcyclohexyl) 2-hydroxy-2-[2-(pyridine-3-carbonyl)phenyl]acetate (PubChem CID 19025882) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is (3,3,5-trimethylcyclohexyl) 2-hydroxy-2-[2-(pyridine-3-carbonyl)phenyl]acetate.

Molecular Properties

Compound Name(3,3,5-trimethylcyclohexyl) 2-hydroxy-2-[2-(pyridine-3-carbonyl)phenyl]acetate
PubChem CID19025882
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name(3,3,5-trimethylcyclohexyl) 2-hydroxy-2-[2-(pyridine-3-carbonyl)phenyl]acetate
SMILESCC1CC(OC(=O)C(O)c2ccccc2C(=O)c2cccnc2)CC(C)(C)C1
InChIInChI=1S/C23H27NO4/c1-15-11-17(13-23(2,3)12-15)28-22(27)21(26)19-9-5-4-8-18(19)20(25)16-7-6-10-24-14-16/h4-10,14-15,17,21,26H,11-13H2,1-3H3
InChIKeyNZUSUAJWVZRNPP-UHFFFAOYSA-N
XLogP4.10
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3,3,5-trimethylcyclohexyl) 2-hydroxy-2-[2-(pyridine-3-carbonyl)phenyl]acetate?
The IUPAC name of (3,3,5-trimethylcyclohexyl) 2-hydroxy-2-[2-(pyridine-3-carbonyl)phenyl]acetate (CID 19025882) is (3,3,5-trimethylcyclohexyl) 2-hydroxy-2-[2-(pyridine-3-carbonyl)phenyl]acetate.
What is the SMILES notation for (3,3,5-trimethylcyclohexyl) 2-hydroxy-2-[2-(pyridine-3-carbonyl)phenyl]acetate?
The canonical SMILES for (3,3,5-trimethylcyclohexyl) 2-hydroxy-2-[2-(pyridine-3-carbonyl)phenyl]acetate is CC1CC(OC(=O)C(O)c2ccccc2C(=O)c2cccnc2)CC(C)(C)C1.
What is the InChIKey of (3,3,5-trimethylcyclohexyl) 2-hydroxy-2-[2-(pyridine-3-carbonyl)phenyl]acetate?
The InChIKey is NZUSUAJWVZRNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4/c1-15-11-17(13-23(2,3)12-15)28-22(27)21(26)19-9-5-4-8-18(19)20(25)16-7-6-10-24-14-16/h4-10,14-15,17,21,26H,11-13H2,1-3H3.
What are the key properties of (3,3,5-trimethylcyclohexyl) 2-hydroxy-2-[2-(pyridine-3-carbonyl)phenyl]acetate?
(3,3,5-trimethylcyclohexyl) 2-hydroxy-2-[2-(pyridine-3-carbonyl)phenyl]acetate has a molecular weight of 381.47 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,5-trimethylcyclohexyl) 2-hydroxy-2-[2-(pyridine-3-carbonyl)phenyl]acetate is sourced from PubChem (CID 19025882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).