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

C24H29F2O6- — CID 156684666

IUPAC2,2-difluoro-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropanoate
SMILESCC(C)C(Oc1ccc(C(=O)OCC(F)(F)C(=O)[O-])cc1)OC1CC2CC1C1CCCC21
InChIInChI=1S/C24H30F2O6/c1-13(2)22(32-20-11-15-10-19(20)18-5-3-4-17(15)18)31-16-8-6-14(7-9-16)21(27)30-12-24(25,26)23(28)29/h6-9,13,15,17-20,22H,3-5,10-12H2,1-2H3,(H,28,29)/p-1
InChIKeyYUMGHULQCMANMP-UHFFFAOYSA-M
MW451.49 g/mol
LogP3.43
Rot. Bonds9

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

2,2-difluoro-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropanoate (PubChem CID 156684666) has the molecular formula C24H29F2O6- and a molecular weight of 451.49 g/mol. Its IUPAC name is 2,2-difluoro-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropanoate.

Molecular Properties

Compound Name2,2-difluoro-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropanoate
PubChem CID156684666
Molecular FormulaC24H29F2O6-
Molecular Weight451.49 g/mol
Exact Mass451.19
IUPAC Name2,2-difluoro-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropanoate
SMILESCC(C)C(Oc1ccc(C(=O)OCC(F)(F)C(=O)[O-])cc1)OC1CC2CC1C1CCCC21
InChIInChI=1S/C24H30F2O6/c1-13(2)22(32-20-11-15-10-19(20)18-5-3-4-17(15)18)31-16-8-6-14(7-9-16)21(27)30-12-24(25,26)23(28)29/h6-9,13,15,17-20,22H,3-5,10-12H2,1-2H3,(H,28,29)/p-1
InChIKeyYUMGHULQCMANMP-UHFFFAOYSA-M
XLogP3.43
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 53.43
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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Related Compounds

[5,5,5-Trifluoro-2-[4-[1-(8-tricyclo[5.2.1.02,6]decanyloxy)ethoxy]phenyl]pentan-2-yl] 2-methylprop-2-enoate
CID 90369638
2,2-Difluoro-4-methyl-3-[4-[(7-propan-2-yl-3-bicyclo[3.3.1]nonanyl)oxy]benzoyl]oxypentanoic acid
CID 156383500
3-Cyclohexyl-2,2-difluoro-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropanoic acid
CID 156383506
3-Cyclohexyl-2,2-difluoro-3-[4-(1-methoxy-2-methylpropoxy)benzoyl]oxypropanoic acid
CID 156383512
3-Cyclohexyl-2,2-difluoro-3-[4-(1-methoxyethoxy)benzoyl]oxypropanoic acid
CID 156383519
2,2-Difluoro-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropanoic acid
CID 156383525
2,2-Difluoro-4-methyl-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypentanoic acid
CID 156383558
3-Cyclohexyl-2,2-difluoro-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxypropanoic acid
CID 156383728
3-Cyclohexyl-2,2-difluoro-3-[4-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxycarbonyloxy]benzoyl]oxypropanoic acid
CID 156383729
3-[4-[(7-Ethyl-3-bicyclo[3.3.1]nonanyl)oxy]benzoyl]oxy-2,2-difluoropropanoic acid
CID 156383735
2,2-Difluoro-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxy-3-phenylpropanoic acid
CID 156383749
2,2-Difluoro-3-[4-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxymethoxymethoxy]benzoyl]oxy-3-phenylpropanoic acid
CID 156383751

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]oxypropanoate?
The IUPAC name of 2,2-difluoro-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropanoate (CID 156684666) is 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 2,2-difluoro-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropanoate?
The canonical SMILES for 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)OCC(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]oxypropanoate?
The InChIKey is YUMGHULQCMANMP-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H30F2O6/c1-13(2)22(32-20-11-15-10-19(20)18-5-3-4-17(15)18)31-16-8-6-14(7-9-16)21(27)30-12-24(25,26)23(28)29/h6-9,13,15,17-20,22H,3-5,10-12H2,1-2H3,(H,28,29)/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]oxypropanoate?
2,2-difluoro-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypropanoate has a molecular weight of 451.49 g/mol, XLogP of 3.43, 9 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]oxypropanoate is sourced from PubChem (CID 156684666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).