[9-(4-chlorophenoxy)-7,7-dimethyl-8-oxo-5-propanoyloxy-9-(1,2,4-triazol-1-yl)nonan-3-yl] propanoate

C25H34ClN3O6 — CID 70590276

IUPAC[9-(4-chlorophenoxy)-7,7-dimethyl-8-oxo-5-propanoyloxy-9-(1,2,4-triazol-1-yl)nonan-3-yl] propanoate
SMILESCCC(=O)OC(CC)CC(CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1)OC(=O)CC
InChIInChI=1S/C25H34ClN3O6/c1-6-18(33-21(30)7-2)13-20(34-22(31)8-3)14-25(4,5)23(32)24(29-16-27-15-28-29)35-19-11-9-17(26)10-12-19/h9-12,15-16,18,20,24H,6-8,13-14H2,1-5H3
InChIKeyHILRQIWYTMCLSE-UHFFFAOYSA-N
MW508.02 g/mol
LogP4.94
Rot. Bonds14

About [9-(4-chlorophenoxy)-7,7-dimethyl-8-oxo-5-propanoyloxy-9-(1,2,4-triazol-1-yl)nonan-3-yl] propanoate

[9-(4-chlorophenoxy)-7,7-dimethyl-8-oxo-5-propanoyloxy-9-(1,2,4-triazol-1-yl)nonan-3-yl] propanoate (PubChem CID 70590276) has the molecular formula C25H34ClN3O6 and a molecular weight of 508.02 g/mol. Its IUPAC name is [9-(4-chlorophenoxy)-7,7-dimethyl-8-oxo-5-propanoyloxy-9-(1,2,4-triazol-1-yl)nonan-3-yl] propanoate.

Molecular Properties

Compound Name[9-(4-chlorophenoxy)-7,7-dimethyl-8-oxo-5-propanoyloxy-9-(1,2,4-triazol-1-yl)nonan-3-yl] propanoate
PubChem CID70590276
Molecular FormulaC25H34ClN3O6
Molecular Weight508.02 g/mol
Exact Mass507.21
IUPAC Name[9-(4-chlorophenoxy)-7,7-dimethyl-8-oxo-5-propanoyloxy-9-(1,2,4-triazol-1-yl)nonan-3-yl] propanoate
SMILESCCC(=O)OC(CC)CC(CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1)OC(=O)CC
InChIInChI=1S/C25H34ClN3O6/c1-6-18(33-21(30)7-2)13-20(34-22(31)8-3)14-25(4,5)23(32)24(29-16-27-15-28-29)35-19-11-9-17(26)10-12-19/h9-12,15-16,18,20,24H,6-8,13-14H2,1-5H3
InChIKeyHILRQIWYTMCLSE-UHFFFAOYSA-N
XLogP4.94
TPSA109.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.02
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [9-(4-chlorophenoxy)-7,7-dimethyl-8-oxo-5-propanoyloxy-9-(1,2,4-triazol-1-yl)nonan-3-yl] propanoate?
The IUPAC name of [9-(4-chlorophenoxy)-7,7-dimethyl-8-oxo-5-propanoyloxy-9-(1,2,4-triazol-1-yl)nonan-3-yl] propanoate (CID 70590276) is [9-(4-chlorophenoxy)-7,7-dimethyl-8-oxo-5-propanoyloxy-9-(1,2,4-triazol-1-yl)nonan-3-yl] propanoate.
What is the SMILES notation for [9-(4-chlorophenoxy)-7,7-dimethyl-8-oxo-5-propanoyloxy-9-(1,2,4-triazol-1-yl)nonan-3-yl] propanoate?
The canonical SMILES for [9-(4-chlorophenoxy)-7,7-dimethyl-8-oxo-5-propanoyloxy-9-(1,2,4-triazol-1-yl)nonan-3-yl] propanoate is CCC(=O)OC(CC)CC(CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1)OC(=O)CC.
What is the InChIKey of [9-(4-chlorophenoxy)-7,7-dimethyl-8-oxo-5-propanoyloxy-9-(1,2,4-triazol-1-yl)nonan-3-yl] propanoate?
The InChIKey is HILRQIWYTMCLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN3O6/c1-6-18(33-21(30)7-2)13-20(34-22(31)8-3)14-25(4,5)23(32)24(29-16-27-15-28-29)35-19-11-9-17(26)10-12-19/h9-12,15-16,18,20,24H,6-8,13-14H2,1-5H3.
What are the key properties of [9-(4-chlorophenoxy)-7,7-dimethyl-8-oxo-5-propanoyloxy-9-(1,2,4-triazol-1-yl)nonan-3-yl] propanoate?
[9-(4-chlorophenoxy)-7,7-dimethyl-8-oxo-5-propanoyloxy-9-(1,2,4-triazol-1-yl)nonan-3-yl] propanoate has a molecular weight of 508.02 g/mol, XLogP of 4.94, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(4-chlorophenoxy)-7,7-dimethyl-8-oxo-5-propanoyloxy-9-(1,2,4-triazol-1-yl)nonan-3-yl] propanoate is sourced from PubChem (CID 70590276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).