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

C25H35N3O4 — CID 134141460

IUPAC(1-pentyltriazol-4-yl)methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate
SMILESCCCCCn1cc(COC(=O)[C@H](C)[C@@H]2CCc3c(C)cc(OC(C)=O)c(C)c3C2)nn1
InChIInChI=1S/C25H35N3O4/c1-6-7-8-11-28-14-21(26-27-28)15-31-25(30)17(3)20-9-10-22-16(2)12-24(32-19(5)29)18(4)23(22)13-20/h12,14,17,20H,6-11,13,15H2,1-5H3/t17-,20-/m1/s1
InChIKeyYUWXSUCHXPZAAP-YLJYHZDGSA-N
MW441.57 g/mol
LogP4.49
Rot. Bonds9

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

(1-pentyltriazol-4-yl)methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate (PubChem CID 134141460) has the molecular formula C25H35N3O4 and a molecular weight of 441.57 g/mol. Its IUPAC name is (1-pentyltriazol-4-yl)methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate.

Molecular Properties

Compound Name(1-pentyltriazol-4-yl)methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate
PubChem CID134141460
Molecular FormulaC25H35N3O4
Molecular Weight441.57 g/mol
Exact Mass441.26
IUPAC Name(1-pentyltriazol-4-yl)methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate
SMILESCCCCCn1cc(COC(=O)[C@H](C)[C@@H]2CCc3c(C)cc(OC(C)=O)c(C)c3C2)nn1
InChIInChI=1S/C25H35N3O4/c1-6-7-8-11-28-14-21(26-27-28)15-31-25(30)17(3)20-9-10-22-16(2)12-24(32-19(5)29)18(4)23(22)13-20/h12,14,17,20H,6-11,13,15H2,1-5H3/t17-,20-/m1/s1
InChIKeyYUWXSUCHXPZAAP-YLJYHZDGSA-N
XLogP4.49
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
1-[[4-[(4-Methyl-2-oxo-chromen-7-yl)oxymethyl]triazol-1-yl]methyl]benzo[f]chromen-3-one
CID 66572717
(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
(3S,3aS,9bR)-8-[[3-(4-fluorophenyl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one
CID 71574618
(3S,3aS,9bR)-8-[[3-(3-iodophenyl)triazol-4-yl]methoxy]-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one
CID 71574620
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-[[1-[(7,8-Dimethyl-2-oxochromen-4-yl)methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]-7,8-dimethylchromen-2-one
CID 127036682

Frequently Asked Questions

What is the IUPAC name of (1-pentyltriazol-4-yl)methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate?
The IUPAC name of (1-pentyltriazol-4-yl)methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate (CID 134141460) is (1-pentyltriazol-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-pentyltriazol-4-yl)methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate?
The canonical SMILES for (1-pentyltriazol-4-yl)methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate is CCCCCn1cc(COC(=O)[C@H](C)[C@@H]2CCc3c(C)cc(OC(C)=O)c(C)c3C2)nn1.
What is the InChIKey of (1-pentyltriazol-4-yl)methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate?
The InChIKey is YUWXSUCHXPZAAP-YLJYHZDGSA-N. The full InChI is InChI=1S/C25H35N3O4/c1-6-7-8-11-28-14-21(26-27-28)15-31-25(30)17(3)20-9-10-22-16(2)12-24(32-19(5)29)18(4)23(22)13-20/h12,14,17,20H,6-11,13,15H2,1-5H3/t17-,20-/m1/s1.
What are the key properties of (1-pentyltriazol-4-yl)methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate?
(1-pentyltriazol-4-yl)methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate has a molecular weight of 441.57 g/mol, XLogP of 4.49, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-pentyltriazol-4-yl)methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate is sourced from PubChem (CID 134141460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).