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

C26H28ClN3O4 — CID 134155724

IUPAC[1-(4-chlorophenyl)triazol-4-yl]methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate
SMILESCC(=O)Oc1cc(C)c2c(c1C)C[C@H]([C@@H](C)C(=O)OCc1cn(-c3ccc(Cl)cc3)nn1)CC2
InChIInChI=1S/C26H28ClN3O4/c1-15-11-25(34-18(4)31)17(3)24-12-19(5-10-23(15)24)16(2)26(32)33-14-21-13-30(29-28-21)22-8-6-20(27)7-9-22/h6-9,11,13,16,19H,5,10,12,14H2,1-4H3/t16-,19-/m1/s1
InChIKeyLNZGSADNFNVTHK-VQIMIIECSA-N
MW481.98 g/mol
LogP4.95
Rot. Bonds6

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

[1-(4-chlorophenyl)triazol-4-yl]methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate (PubChem CID 134155724) has the molecular formula C26H28ClN3O4 and a molecular weight of 481.98 g/mol. Its IUPAC name is [1-(4-chlorophenyl)triazol-4-yl]methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)triazol-4-yl]methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate
PubChem CID134155724
Molecular FormulaC26H28ClN3O4
Molecular Weight481.98 g/mol
Exact Mass481.18
IUPAC Name[1-(4-chlorophenyl)triazol-4-yl]methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate
SMILESCC(=O)Oc1cc(C)c2c(c1C)C[C@H]([C@@H](C)C(=O)OCc1cn(-c3ccc(Cl)cc3)nn1)CC2
InChIInChI=1S/C26H28ClN3O4/c1-15-11-25(34-18(4)31)17(3)24-12-19(5-10-23(15)24)16(2)26(32)33-14-21-13-30(29-28-21)22-8-6-20(27)7-9-22/h6-9,11,13,16,19H,5,10,12,14H2,1-4H3/t16-,19-/m1/s1
InChIKeyLNZGSADNFNVTHK-VQIMIIECSA-N
XLogP4.95
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.98
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)triazol-4-yl]methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate?
The IUPAC name of [1-(4-chlorophenyl)triazol-4-yl]methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate (CID 134155724) is [1-(4-chlorophenyl)triazol-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-(4-chlorophenyl)triazol-4-yl]methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate?
The canonical SMILES for [1-(4-chlorophenyl)triazol-4-yl]methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate is CC(=O)Oc1cc(C)c2c(c1C)C[C@H]([C@@H](C)C(=O)OCc1cn(-c3ccc(Cl)cc3)nn1)CC2.
What is the InChIKey of [1-(4-chlorophenyl)triazol-4-yl]methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate?
The InChIKey is LNZGSADNFNVTHK-VQIMIIECSA-N. The full InChI is InChI=1S/C26H28ClN3O4/c1-15-11-25(34-18(4)31)17(3)24-12-19(5-10-23(15)24)16(2)26(32)33-14-21-13-30(29-28-21)22-8-6-20(27)7-9-22/h6-9,11,13,16,19H,5,10,12,14H2,1-4H3/t16-,19-/m1/s1.
What are the key properties of [1-(4-chlorophenyl)triazol-4-yl]methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate?
[1-(4-chlorophenyl)triazol-4-yl]methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate has a molecular weight of 481.98 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)triazol-4-yl]methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate is sourced from PubChem (CID 134155724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).