(2R,6R)-2-(4-methoxyphenyl)-6-[2-[4-(2-phenylethyl)triazol-1-yl]ethyl]oxan-4-one

C24H27N3O3 — CID 50911065

IUPAC(2R,6R)-2-(4-methoxyphenyl)-6-[2-[4-(2-phenylethyl)triazol-1-yl]ethyl]oxan-4-one
SMILESCOc1ccc([C@H]2CC(=O)C[C@@H](CCn3cc(CCc4ccccc4)nn3)O2)cc1
InChIInChI=1S/C24H27N3O3/c1-29-22-11-8-19(9-12-22)24-16-21(28)15-23(30-24)13-14-27-17-20(25-26-27)10-7-18-5-3-2-4-6-18/h2-6,8-9,11-12,17,23-24H,7,10,13-16H2,1H3/t23-,24-/m1/s1
InChIKeyLUIUYPQWCTXRHB-DNQXCXABSA-N
MW405.50 g/mol
LogP3.95
Rot. Bonds8

About (2R,6R)-2-(4-methoxyphenyl)-6-[2-[4-(2-phenylethyl)triazol-1-yl]ethyl]oxan-4-one

(2R,6R)-2-(4-methoxyphenyl)-6-[2-[4-(2-phenylethyl)triazol-1-yl]ethyl]oxan-4-one (PubChem CID 50911065) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is (2R,6R)-2-(4-methoxyphenyl)-6-[2-[4-(2-phenylethyl)triazol-1-yl]ethyl]oxan-4-one.

Molecular Properties

Compound Name(2R,6R)-2-(4-methoxyphenyl)-6-[2-[4-(2-phenylethyl)triazol-1-yl]ethyl]oxan-4-one
PubChem CID50911065
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name(2R,6R)-2-(4-methoxyphenyl)-6-[2-[4-(2-phenylethyl)triazol-1-yl]ethyl]oxan-4-one
SMILESCOc1ccc([C@H]2CC(=O)C[C@@H](CCn3cc(CCc4ccccc4)nn3)O2)cc1
InChIInChI=1S/C24H27N3O3/c1-29-22-11-8-19(9-12-22)24-16-21(28)15-23(30-24)13-14-27-17-20(25-26-27)10-7-18-5-3-2-4-6-18/h2-6,8-9,11-12,17,23-24H,7,10,13-16H2,1H3/t23-,24-/m1/s1
InChIKeyLUIUYPQWCTXRHB-DNQXCXABSA-N
XLogP3.95
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R,6R)-2-(4-methoxyphenyl)-6-[2-[4-(2-phenylethyl)triazol-1-yl]ethyl]oxan-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,6R)-2-(4-methoxyphenyl)-6-[2-[4-(2-phenylethyl)triazol-1-yl]ethyl]oxan-4-one?
The IUPAC name of (2R,6R)-2-(4-methoxyphenyl)-6-[2-[4-(2-phenylethyl)triazol-1-yl]ethyl]oxan-4-one (CID 50911065) is (2R,6R)-2-(4-methoxyphenyl)-6-[2-[4-(2-phenylethyl)triazol-1-yl]ethyl]oxan-4-one.
What is the SMILES notation for (2R,6R)-2-(4-methoxyphenyl)-6-[2-[4-(2-phenylethyl)triazol-1-yl]ethyl]oxan-4-one?
The canonical SMILES for (2R,6R)-2-(4-methoxyphenyl)-6-[2-[4-(2-phenylethyl)triazol-1-yl]ethyl]oxan-4-one is COc1ccc([C@H]2CC(=O)C[C@@H](CCn3cc(CCc4ccccc4)nn3)O2)cc1.
What is the InChIKey of (2R,6R)-2-(4-methoxyphenyl)-6-[2-[4-(2-phenylethyl)triazol-1-yl]ethyl]oxan-4-one?
The InChIKey is LUIUYPQWCTXRHB-DNQXCXABSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-29-22-11-8-19(9-12-22)24-16-21(28)15-23(30-24)13-14-27-17-20(25-26-27)10-7-18-5-3-2-4-6-18/h2-6,8-9,11-12,17,23-24H,7,10,13-16H2,1H3/t23-,24-/m1/s1.
What are the key properties of (2R,6R)-2-(4-methoxyphenyl)-6-[2-[4-(2-phenylethyl)triazol-1-yl]ethyl]oxan-4-one?
(2R,6R)-2-(4-methoxyphenyl)-6-[2-[4-(2-phenylethyl)triazol-1-yl]ethyl]oxan-4-one has a molecular weight of 405.50 g/mol, XLogP of 3.95, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-2-(4-methoxyphenyl)-6-[2-[4-(2-phenylethyl)triazol-1-yl]ethyl]oxan-4-one is sourced from PubChem (CID 50911065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).