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

C26H27Cl2N3O4 — CID 134134967

IUPAC[1-(3,4-dichlorophenyl)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)c(Cl)c3)nn1)CC2
InChIInChI=1S/C26H27Cl2N3O4/c1-14-9-25(35-17(4)32)16(3)22-10-18(5-7-21(14)22)15(2)26(33)34-13-19-12-31(30-29-19)20-6-8-23(27)24(28)11-20/h6,8-9,11-12,15,18H,5,7,10,13H2,1-4H3/t15-,18-/m1/s1
InChIKeyDSOSHVPPDAGMHQ-CRAIPNDOSA-N
MW516.43 g/mol
LogP5.60
Rot. Bonds6

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

[1-(3,4-dichlorophenyl)triazol-4-yl]methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate (PubChem CID 134134967) has the molecular formula C26H27Cl2N3O4 and a molecular weight of 516.43 g/mol. Its IUPAC name is [1-(3,4-dichlorophenyl)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-(3,4-dichlorophenyl)triazol-4-yl]methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate
PubChem CID134134967
Molecular FormulaC26H27Cl2N3O4
Molecular Weight516.43 g/mol
Exact Mass515.14
IUPAC Name[1-(3,4-dichlorophenyl)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)c(Cl)c3)nn1)CC2
InChIInChI=1S/C26H27Cl2N3O4/c1-14-9-25(35-17(4)32)16(3)22-10-18(5-7-21(14)22)15(2)26(33)34-13-19-12-31(30-29-19)20-6-8-23(27)24(28)11-20/h6,8-9,11-12,15,18H,5,7,10,13H2,1-4H3/t15-,18-/m1/s1
InChIKeyDSOSHVPPDAGMHQ-CRAIPNDOSA-N
XLogP5.60
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.43
LogP ≤ 55.60
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-(3,4-dichlorophenyl)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-(3,4-dichlorophenyl)triazol-4-yl]methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate (CID 134134967) is [1-(3,4-dichlorophenyl)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-(3,4-dichlorophenyl)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-(3,4-dichlorophenyl)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)c(Cl)c3)nn1)CC2.
What is the InChIKey of [1-(3,4-dichlorophenyl)triazol-4-yl]methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate?
The InChIKey is DSOSHVPPDAGMHQ-CRAIPNDOSA-N. The full InChI is InChI=1S/C26H27Cl2N3O4/c1-14-9-25(35-17(4)32)16(3)22-10-18(5-7-21(14)22)15(2)26(33)34-13-19-12-31(30-29-19)20-6-8-23(27)24(28)11-20/h6,8-9,11-12,15,18H,5,7,10,13H2,1-4H3/t15-,18-/m1/s1.
What are the key properties of [1-(3,4-dichlorophenyl)triazol-4-yl]methyl (2R)-2-[(2R)-7-acetyloxy-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate?
[1-(3,4-dichlorophenyl)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 516.43 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dichlorophenyl)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 134134967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).