3-cyclohexyl-2,2-difluoro-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropanoate

C30H39F2O6- — CID 156684698

IUPAC3-cyclohexyl-2,2-difluoro-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropanoate
SMILESCC(C)C(Oc1ccc(C(=O)OC(C2CCCCC2)C(F)(F)C(=O)[O-])cc1)OC1CC2CC1C1CCCC21
InChIInChI=1S/C30H40F2O6/c1-17(2)28(37-25-16-20-15-24(25)23-10-6-9-22(20)23)36-21-13-11-19(12-14-21)27(33)38-26(30(31,32)29(34)35)18-7-4-3-5-8-18/h11-14,17-18,20,22-26,28H,3-10,15-16H2,1-2H3,(H,34,35)/p-1
InChIKeyJULPDVOBJNKDIA-UHFFFAOYSA-M
MW533.63 g/mol
LogP5.38
Rot. Bonds10

About 3-cyclohexyl-2,2-difluoro-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropanoate

3-cyclohexyl-2,2-difluoro-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropanoate (PubChem CID 156684698) has the molecular formula C30H39F2O6- and a molecular weight of 533.63 g/mol. Its IUPAC name is 3-cyclohexyl-2,2-difluoro-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropanoate.

Molecular Properties

Compound Name3-cyclohexyl-2,2-difluoro-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropanoate
PubChem CID156684698
Molecular FormulaC30H39F2O6-
Molecular Weight533.63 g/mol
Exact Mass533.27
IUPAC Name3-cyclohexyl-2,2-difluoro-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropanoate
SMILESCC(C)C(Oc1ccc(C(=O)OC(C2CCCCC2)C(F)(F)C(=O)[O-])cc1)OC1CC2CC1C1CCCC21
InChIInChI=1S/C30H40F2O6/c1-17(2)28(37-25-16-20-15-24(25)23-10-6-9-22(20)23)36-21-13-11-19(12-14-21)27(33)38-26(30(31,32)29(34)35)18-7-4-3-5-8-18/h11-14,17-18,20,22-26,28H,3-10,15-16H2,1-2H3,(H,34,35)/p-1
InChIKeyJULPDVOBJNKDIA-UHFFFAOYSA-M
XLogP5.38
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.63
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2,2-difluoro-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropanoate?
The IUPAC name of 3-cyclohexyl-2,2-difluoro-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropanoate (CID 156684698) is 3-cyclohexyl-2,2-difluoro-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropanoate.
What is the SMILES notation for 3-cyclohexyl-2,2-difluoro-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropanoate?
The canonical SMILES for 3-cyclohexyl-2,2-difluoro-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropanoate is CC(C)C(Oc1ccc(C(=O)OC(C2CCCCC2)C(F)(F)C(=O)[O-])cc1)OC1CC2CC1C1CCCC21.
What is the InChIKey of 3-cyclohexyl-2,2-difluoro-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropanoate?
The InChIKey is JULPDVOBJNKDIA-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H40F2O6/c1-17(2)28(37-25-16-20-15-24(25)23-10-6-9-22(20)23)36-21-13-11-19(12-14-21)27(33)38-26(30(31,32)29(34)35)18-7-4-3-5-8-18/h11-14,17-18,20,22-26,28H,3-10,15-16H2,1-2H3,(H,34,35)/p-1.
What are the key properties of 3-cyclohexyl-2,2-difluoro-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropanoate?
3-cyclohexyl-2,2-difluoro-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropanoate has a molecular weight of 533.63 g/mol, XLogP of 5.38, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2,2-difluoro-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropanoate is sourced from PubChem (CID 156684698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).