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

C28H35F2O7- — CID 156684893

IUPAC2,2-difluoro-4-methyl-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]carbonylbenzoyl]oxypentanoate
SMILESCC(C)C(OC(=O)c1ccc(C(=O)OC(C(C)C)C(F)(F)C(=O)[O-])cc1)OC1CC2CC1C1CCCC21
InChIInChI=1S/C28H36F2O7/c1-14(2)23(28(29,30)27(33)34)36-24(31)16-8-10-17(11-9-16)25(32)37-26(15(3)4)35-22-13-18-12-21(22)20-7-5-6-19(18)20/h8-11,14-15,18-23,26H,5-7,12-13H2,1-4H3,(H,33,34)/p-1
InChIKeyUPIUTYIUQWZXNY-UHFFFAOYSA-M
MW521.58 g/mol
LogP4.23
Rot. Bonds10

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

2,2-difluoro-4-methyl-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]carbonylbenzoyl]oxypentanoate (PubChem CID 156684893) has the molecular formula C28H35F2O7- and a molecular weight of 521.58 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]carbonylbenzoyl]oxypentanoate.

Molecular Properties

Compound Name2,2-difluoro-4-methyl-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]carbonylbenzoyl]oxypentanoate
PubChem CID156684893
Molecular FormulaC28H35F2O7-
Molecular Weight521.58 g/mol
Exact Mass521.24
IUPAC Name2,2-difluoro-4-methyl-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]carbonylbenzoyl]oxypentanoate
SMILESCC(C)C(OC(=O)c1ccc(C(=O)OC(C(C)C)C(F)(F)C(=O)[O-])cc1)OC1CC2CC1C1CCCC21
InChIInChI=1S/C28H36F2O7/c1-14(2)23(28(29,30)27(33)34)36-24(31)16-8-10-17(11-9-16)25(32)37-26(15(3)4)35-22-13-18-12-21(22)20-7-5-6-19(18)20/h8-11,14-15,18-23,26H,5-7,12-13H2,1-4H3,(H,33,34)/p-1
InChIKeyUPIUTYIUQWZXNY-UHFFFAOYSA-M
XLogP4.23
TPSA101.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.58
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-4-methyl-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]carbonylbenzoyl]oxypentanoate?
The IUPAC name of 2,2-difluoro-4-methyl-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]carbonylbenzoyl]oxypentanoate (CID 156684893) is 2,2-difluoro-4-methyl-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]carbonylbenzoyl]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]carbonylbenzoyl]oxypentanoate?
The canonical SMILES for 2,2-difluoro-4-methyl-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]carbonylbenzoyl]oxypentanoate is CC(C)C(OC(=O)c1ccc(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]carbonylbenzoyl]oxypentanoate?
The InChIKey is UPIUTYIUQWZXNY-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H36F2O7/c1-14(2)23(28(29,30)27(33)34)36-24(31)16-8-10-17(11-9-16)25(32)37-26(15(3)4)35-22-13-18-12-21(22)20-7-5-6-19(18)20/h8-11,14-15,18-23,26H,5-7,12-13H2,1-4H3,(H,33,34)/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]carbonylbenzoyl]oxypentanoate?
2,2-difluoro-4-methyl-3-[4-[2-methyl-1-(8-tricyclo[5.2.1.02,6]decanyloxy)propoxy]carbonylbenzoyl]oxypentanoate has a molecular weight of 521.58 g/mol, XLogP of 4.23, 10 rotatable bonds, 0 hydrogen bond donors, and 7 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]carbonylbenzoyl]oxypentanoate is sourced from PubChem (CID 156684893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).