(1-butyltriazol-4-yl)methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate

C24H33N3O4 — CID 134150451

IUPAC(1-butyltriazol-4-yl)methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate
SMILESCCCCn1cc(COC(=O)[C@H](C)[C@@H]2CCc3c(C)cc(OC(C)=O)c(C)c3C2)nn1
InChIInChI=1S/C24H33N3O4/c1-6-7-10-27-13-20(25-26-27)14-30-24(29)16(3)19-8-9-21-15(2)11-23(31-18(5)28)17(4)22(21)12-19/h11,13,16,19H,6-10,12,14H2,1-5H3/t16-,19-/m1/s1
InChIKeyXYWMPRXLRDZKCD-VQIMIIECSA-N
MW427.55 g/mol
LogP4.10
Rot. Bonds8

About (1-butyltriazol-4-yl)methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate

(1-butyltriazol-4-yl)methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate (PubChem CID 134150451) has the molecular formula C24H33N3O4 and a molecular weight of 427.55 g/mol. Its IUPAC name is (1-butyltriazol-4-yl)methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate.

Molecular Properties

Compound Name(1-butyltriazol-4-yl)methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate
PubChem CID134150451
Molecular FormulaC24H33N3O4
Molecular Weight427.55 g/mol
Exact Mass427.25
IUPAC Name(1-butyltriazol-4-yl)methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate
SMILESCCCCn1cc(COC(=O)[C@H](C)[C@@H]2CCc3c(C)cc(OC(C)=O)c(C)c3C2)nn1
InChIInChI=1S/C24H33N3O4/c1-6-7-10-27-13-20(25-26-27)14-30-24(29)16(3)19-8-9-21-15(2)11-23(31-18(5)28)17(4)22(21)12-19/h11,13,16,19H,6-10,12,14H2,1-5H3/t16-,19-/m1/s1
InChIKeyXYWMPRXLRDZKCD-VQIMIIECSA-N
XLogP4.10
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(2-Oxochromen-3-yl)triazol-4-yl]ethyl 2-(4-methoxyphenyl)acetate
CID 44142355
[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 45480034
methyl (2S)-2-[5-[[1-[2-[[3-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]triazol-4-yl]methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]triazol-1-yl]-3-phenylpropanoate
CID 166629104
(3S,3aS,9bR)-3,6,9-trimethyl-8-[(3-phenyltriazol-4-yl)methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one
CID 71574423
(3S,3aS,9bR)-3,6,9-trimethyl-8-[[3-[(E)-2-phenylethenyl]triazol-4-yl]methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one
CID 71574529
1-[[4-[(4-Methoxyphenoxy)methyl]triazol-1-yl]methyl]benzo[f]chromen-3-one
CID 127036494
4-[[4-[(4-Methoxyphenoxy)methyl]triazol-1-yl]methyl]benzo[h]chromen-2-one
CID 127036497
4-[[4-[(4-Methoxyphenoxy)methyl]triazol-1-yl]methyl]-5,7-dimethylchromen-2-one
CID 127036498
4-[[4-[(4-Methoxyphenoxy)methyl]triazol-1-yl]methyl]-6-methylchromen-2-one
CID 127036879
4-[[4-[(4-Methoxyphenoxy)methyl]triazol-1-yl]methyl]-7-methylchromen-2-one
CID 127037265
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[(2-oxochromen-4-yl)oxymethyl]triazol-1-yl]acetate
CID 127048845
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-[4-[(4-methylphenoxy)methyl]triazol-1-yl]acetate
CID 127049176

Frequently Asked Questions

What is the IUPAC name of (1-butyltriazol-4-yl)methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate?
The IUPAC name of (1-butyltriazol-4-yl)methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate (CID 134150451) is (1-butyltriazol-4-yl)methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate.
What is the SMILES notation for (1-butyltriazol-4-yl)methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate?
The canonical SMILES for (1-butyltriazol-4-yl)methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate is CCCCn1cc(COC(=O)[C@H](C)[C@@H]2CCc3c(C)cc(OC(C)=O)c(C)c3C2)nn1.
What is the InChIKey of (1-butyltriazol-4-yl)methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate?
The InChIKey is XYWMPRXLRDZKCD-VQIMIIECSA-N. The full InChI is InChI=1S/C24H33N3O4/c1-6-7-10-27-13-20(25-26-27)14-30-24(29)16(3)19-8-9-21-15(2)11-23(31-18(5)28)17(4)22(21)12-19/h11,13,16,19H,6-10,12,14H2,1-5H3/t16-,19-/m1/s1.
What are the key properties of (1-butyltriazol-4-yl)methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate?
(1-butyltriazol-4-yl)methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate has a molecular weight of 427.55 g/mol, XLogP of 4.10, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butyltriazol-4-yl)methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate is sourced from PubChem (CID 134150451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).