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

C23H25N3O3 — CID 50911066

IUPAC(2R,6R)-2-[2-(4-benzyltriazol-1-yl)ethyl]-6-(4-methoxyphenyl)oxan-4-one
SMILESCOc1ccc([C@H]2CC(=O)C[C@@H](CCn3cc(Cc4ccccc4)nn3)O2)cc1
InChIInChI=1S/C23H25N3O3/c1-28-21-9-7-18(8-10-21)23-15-20(27)14-22(29-23)11-12-26-16-19(24-25-26)13-17-5-3-2-4-6-17/h2-10,16,22-23H,11-15H2,1H3/t22-,23-/m1/s1
InChIKeyFHXXNDVALWFPBB-DHIUTWEWSA-N
MW391.47 g/mol
LogP3.76
Rot. Bonds7

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

(2R,6R)-2-[2-(4-benzyltriazol-1-yl)ethyl]-6-(4-methoxyphenyl)oxan-4-one (PubChem CID 50911066) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is (2R,6R)-2-[2-(4-benzyltriazol-1-yl)ethyl]-6-(4-methoxyphenyl)oxan-4-one.

Molecular Properties

Compound Name(2R,6R)-2-[2-(4-benzyltriazol-1-yl)ethyl]-6-(4-methoxyphenyl)oxan-4-one
PubChem CID50911066
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name(2R,6R)-2-[2-(4-benzyltriazol-1-yl)ethyl]-6-(4-methoxyphenyl)oxan-4-one
SMILESCOc1ccc([C@H]2CC(=O)C[C@@H](CCn3cc(Cc4ccccc4)nn3)O2)cc1
InChIInChI=1S/C23H25N3O3/c1-28-21-9-7-18(8-10-21)23-15-20(27)14-22(29-23)11-12-26-16-19(24-25-26)13-17-5-3-2-4-6-17/h2-10,16,22-23H,11-15H2,1H3/t22-,23-/m1/s1
InChIKeyFHXXNDVALWFPBB-DHIUTWEWSA-N
XLogP3.76
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-Methoxyphenyl)-1-(3-phenylmethoxypropyl)triazole
CID 24793538
(2R,6R)-2-(4-methoxyphenyl)-6-[2-(4-propan-2-yltriazol-1-yl)ethyl]oxan-4-one
CID 50911069
(2R,6R)-2-(4-methoxyphenyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-4-one
CID 50911064
(2R,6R)-2-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-6-(4-methoxyphenyl)oxan-4-one
CID 50911068
(2R,6R)-2-(4-methoxyphenyl)-6-[2-(4-pyridin-3-yltriazol-1-yl)ethyl]oxan-4-one
CID 50911071
(2R,4R,6R)-2-(4-methoxyphenyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-4-ol
CID 50911075
7-[(1-Hexyltriazol-4-yl)methoxy]-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 60210109
(1R,3R)-3-[(4-benzyltriazol-1-yl)methyl]-9-methoxy-1-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
CID 76313829
(2R)-N,N-diethyl-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]propanamide
CID 44568072
(2R)-N-benzyl-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-methoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]-N-methylpropanamide
CID 44568106
(2R)-N,N-diethyl-2-[(2R,5S)-5-[(2R)-2-[4-[2-(4-phenoxyphenyl)ethynyl]triazol-1-yl]propyl]oxolan-2-yl]propanamide
CID 44568116
(2R,6R)-2-(4-methoxyphenyl)-6-[2-[4-(2-phenylethyl)triazol-1-yl]ethyl]oxan-4-one
CID 50911065

Frequently Asked Questions

What is the IUPAC name of (2R,6R)-2-[2-(4-benzyltriazol-1-yl)ethyl]-6-(4-methoxyphenyl)oxan-4-one?
The IUPAC name of (2R,6R)-2-[2-(4-benzyltriazol-1-yl)ethyl]-6-(4-methoxyphenyl)oxan-4-one (CID 50911066) is (2R,6R)-2-[2-(4-benzyltriazol-1-yl)ethyl]-6-(4-methoxyphenyl)oxan-4-one.
What is the SMILES notation for (2R,6R)-2-[2-(4-benzyltriazol-1-yl)ethyl]-6-(4-methoxyphenyl)oxan-4-one?
The canonical SMILES for (2R,6R)-2-[2-(4-benzyltriazol-1-yl)ethyl]-6-(4-methoxyphenyl)oxan-4-one is COc1ccc([C@H]2CC(=O)C[C@@H](CCn3cc(Cc4ccccc4)nn3)O2)cc1.
What is the InChIKey of (2R,6R)-2-[2-(4-benzyltriazol-1-yl)ethyl]-6-(4-methoxyphenyl)oxan-4-one?
The InChIKey is FHXXNDVALWFPBB-DHIUTWEWSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-28-21-9-7-18(8-10-21)23-15-20(27)14-22(29-23)11-12-26-16-19(24-25-26)13-17-5-3-2-4-6-17/h2-10,16,22-23H,11-15H2,1H3/t22-,23-/m1/s1.
What are the key properties of (2R,6R)-2-[2-(4-benzyltriazol-1-yl)ethyl]-6-(4-methoxyphenyl)oxan-4-one?
(2R,6R)-2-[2-(4-benzyltriazol-1-yl)ethyl]-6-(4-methoxyphenyl)oxan-4-one has a molecular weight of 391.47 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-2-[2-(4-benzyltriazol-1-yl)ethyl]-6-(4-methoxyphenyl)oxan-4-one is sourced from PubChem (CID 50911066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).