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

C27H35F2O6- — CID 156684618

IUPAC2,2-difluoro-4-methyl-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypentanoate
SMILESCC(C)C(Oc1ccc(C(=O)OC(C(C)C)C(F)(F)C(=O)[O-])cc1)OC1CC2CC1C1CCCC21
InChIInChI=1S/C27H36F2O6/c1-14(2)23(27(28,29)26(31)32)35-24(30)16-8-10-18(11-9-16)33-25(15(3)4)34-22-13-17-12-21(22)20-7-5-6-19(17)20/h8-11,14-15,17,19-23,25H,5-7,12-13H2,1-4H3,(H,31,32)/p-1
InChIKeyHOWWHGIOYRUICG-UHFFFAOYSA-M
MW493.57 g/mol
LogP4.46
Rot. Bonds10

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

2,2-difluoro-4-methyl-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypentanoate (PubChem CID 156684618) has the molecular formula C27H35F2O6- and a molecular weight of 493.57 g/mol. Its IUPAC name is 2,2-difluoro-4-methyl-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypentanoate.

Molecular Properties

Compound Name2,2-difluoro-4-methyl-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypentanoate
PubChem CID156684618
Molecular FormulaC27H35F2O6-
Molecular Weight493.57 g/mol
Exact Mass493.24
IUPAC Name2,2-difluoro-4-methyl-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypentanoate
SMILESCC(C)C(Oc1ccc(C(=O)OC(C(C)C)C(F)(F)C(=O)[O-])cc1)OC1CC2CC1C1CCCC21
InChIInChI=1S/C27H36F2O6/c1-14(2)23(27(28,29)26(31)32)35-24(30)16-8-10-18(11-9-16)33-25(15(3)4)34-22-13-17-12-21(22)20-7-5-6-19(17)20/h8-11,14-15,17,19-23,25H,5-7,12-13H2,1-4H3,(H,31,32)/p-1
InChIKeyHOWWHGIOYRUICG-UHFFFAOYSA-M
XLogP4.46
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 54.46
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
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
2,2-difluoro-3-[4-[2-methyl-1-[[(1R)-8-tricyclo[5.2.1.02,6]decanyl]oxy]propoxy]benzoyl]oxy-3-phenylpropanoic acid
CID 156383759

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-4-methyl-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypentanoate?
The IUPAC name of 2,2-difluoro-4-methyl-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypentanoate (CID 156684618) is 2,2-difluoro-4-methyl-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypentanoate.
What is the SMILES notation for 2,2-difluoro-4-methyl-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypentanoate?
The canonical SMILES for 2,2-difluoro-4-methyl-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypentanoate is CC(C)C(Oc1ccc(C(=O)OC(C(C)C)C(F)(F)C(=O)[O-])cc1)OC1CC2CC1C1CCCC21.
What is the InChIKey of 2,2-difluoro-4-methyl-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypentanoate?
The InChIKey is HOWWHGIOYRUICG-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H36F2O6/c1-14(2)23(27(28,29)26(31)32)35-24(30)16-8-10-18(11-9-16)33-25(15(3)4)34-22-13-17-12-21(22)20-7-5-6-19(17)20/h8-11,14-15,17,19-23,25H,5-7,12-13H2,1-4H3,(H,31,32)/p-1.
What are the key properties of 2,2-difluoro-4-methyl-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypentanoate?
2,2-difluoro-4-methyl-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypentanoate has a molecular weight of 493.57 g/mol, XLogP of 4.46, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4-methyl-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]benzoyl]oxypentanoate is sourced from PubChem (CID 156684618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).