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

C30H33F2O6- — CID 156684777

IUPAC2,2-difluoro-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxy-3-phenylpropanoate
SMILESCC(C)C(Oc1ccc(C(=O)OC(c2ccccc2)C(F)(F)C(=O)[O-])cc1)OC1CC2CC1C1CCCC21
InChIInChI=1S/C30H34F2O6/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/h3-5,7-8,11-14,17,20,22-26,28H,6,9-10,15-16H2,1-2H3,(H,34,35)/p-1
InChIKeyNKOHYGRMUSEMQW-UHFFFAOYSA-M
MW527.58 g/mol
LogP5.17
Rot. Bonds10

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

2,2-difluoro-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxy-3-phenylpropanoate (PubChem CID 156684777) has the molecular formula C30H33F2O6- and a molecular weight of 527.58 g/mol. Its IUPAC name is 2,2-difluoro-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxy-3-phenylpropanoate.

Molecular Properties

Compound Name2,2-difluoro-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxy-3-phenylpropanoate
PubChem CID156684777
Molecular FormulaC30H33F2O6-
Molecular Weight527.58 g/mol
Exact Mass527.23
IUPAC Name2,2-difluoro-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxy-3-phenylpropanoate
SMILESCC(C)C(Oc1ccc(C(=O)OC(c2ccccc2)C(F)(F)C(=O)[O-])cc1)OC1CC2CC1C1CCCC21
InChIInChI=1S/C30H34F2O6/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/h3-5,7-8,11-14,17,20,22-26,28H,6,9-10,15-16H2,1-2H3,(H,34,35)/p-1
InChIKeyNKOHYGRMUSEMQW-UHFFFAOYSA-M
XLogP5.17
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.58
LogP ≤ 55.17
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 2,2-difluoro-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxy-3-phenylpropanoate?
The IUPAC name of 2,2-difluoro-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxy-3-phenylpropanoate (CID 156684777) is 2,2-difluoro-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxy-3-phenylpropanoate.
What is the SMILES notation for 2,2-difluoro-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxy-3-phenylpropanoate?
The canonical SMILES for 2,2-difluoro-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxy-3-phenylpropanoate is CC(C)C(Oc1ccc(C(=O)OC(c2ccccc2)C(F)(F)C(=O)[O-])cc1)OC1CC2CC1C1CCCC21.
What is the InChIKey of 2,2-difluoro-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxy-3-phenylpropanoate?
The InChIKey is NKOHYGRMUSEMQW-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H34F2O6/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/h3-5,7-8,11-14,17,20,22-26,28H,6,9-10,15-16H2,1-2H3,(H,34,35)/p-1.
What are the key properties of 2,2-difluoro-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxy-3-phenylpropanoate?
2,2-difluoro-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxy-3-phenylpropanoate has a molecular weight of 527.58 g/mol, XLogP of 5.17, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxy-3-phenylpropanoate is sourced from PubChem (CID 156684777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).