2,2-difluoro-3-[4-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxycarbonyloxy]benzoyl]oxy-3-phenylpropanoate

C30H29F2O7- — CID 156684818

IUPAC2,2-difluoro-3-[4-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxycarbonyloxy]benzoyl]oxy-3-phenylpropanoate
SMILESCC1(OC(=O)Oc2ccc(C(=O)OC(c3ccccc3)C(F)(F)C(=O)[O-])cc2)CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C30H30F2O7/c1-29(15-20-14-22(29)24-19-8-7-18(13-19)23(20)24)39-28(36)37-21-11-9-17(10-12-21)26(33)38-25(30(31,32)27(34)35)16-5-3-2-4-6-16/h2-6,9-12,18-20,22-25H,7-8,13-15H2,1H3,(H,34,35)/p-1
InChIKeyIVVJTOHLJJDMCW-UHFFFAOYSA-M
MW539.55 g/mol
LogP4.95
Rot. Bonds7

About 2,2-difluoro-3-[4-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxycarbonyloxy]benzoyl]oxy-3-phenylpropanoate

2,2-difluoro-3-[4-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxycarbonyloxy]benzoyl]oxy-3-phenylpropanoate (PubChem CID 156684818) has the molecular formula C30H29F2O7- and a molecular weight of 539.55 g/mol. Its IUPAC name is 2,2-difluoro-3-[4-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxycarbonyloxy]benzoyl]oxy-3-phenylpropanoate.

Molecular Properties

Compound Name2,2-difluoro-3-[4-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxycarbonyloxy]benzoyl]oxy-3-phenylpropanoate
PubChem CID156684818
Molecular FormulaC30H29F2O7-
Molecular Weight539.55 g/mol
Exact Mass539.19
IUPAC Name2,2-difluoro-3-[4-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxycarbonyloxy]benzoyl]oxy-3-phenylpropanoate
SMILESCC1(OC(=O)Oc2ccc(C(=O)OC(c3ccccc3)C(F)(F)C(=O)[O-])cc2)CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C30H30F2O7/c1-29(15-20-14-22(29)24-19-8-7-18(13-19)23(20)24)39-28(36)37-21-11-9-17(10-12-21)26(33)38-25(30(31,32)27(34)35)16-5-3-2-4-6-16/h2-6,9-12,18-20,22-25H,7-8,13-15H2,1H3,(H,34,35)/p-1
InChIKeyIVVJTOHLJJDMCW-UHFFFAOYSA-M
XLogP4.95
TPSA101.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.55
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-[4-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxycarbonyloxy]benzoyl]oxy-3-phenylpropanoate?
The IUPAC name of 2,2-difluoro-3-[4-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxycarbonyloxy]benzoyl]oxy-3-phenylpropanoate (CID 156684818) is 2,2-difluoro-3-[4-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxycarbonyloxy]benzoyl]oxy-3-phenylpropanoate.
What is the SMILES notation for 2,2-difluoro-3-[4-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxycarbonyloxy]benzoyl]oxy-3-phenylpropanoate?
The canonical SMILES for 2,2-difluoro-3-[4-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxycarbonyloxy]benzoyl]oxy-3-phenylpropanoate is CC1(OC(=O)Oc2ccc(C(=O)OC(c3ccccc3)C(F)(F)C(=O)[O-])cc2)CC2CC1C1C3CCC(C3)C21.
What is the InChIKey of 2,2-difluoro-3-[4-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxycarbonyloxy]benzoyl]oxy-3-phenylpropanoate?
The InChIKey is IVVJTOHLJJDMCW-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H30F2O7/c1-29(15-20-14-22(29)24-19-8-7-18(13-19)23(20)24)39-28(36)37-21-11-9-17(10-12-21)26(33)38-25(30(31,32)27(34)35)16-5-3-2-4-6-16/h2-6,9-12,18-20,22-25H,7-8,13-15H2,1H3,(H,34,35)/p-1.
What are the key properties of 2,2-difluoro-3-[4-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxycarbonyloxy]benzoyl]oxy-3-phenylpropanoate?
2,2-difluoro-3-[4-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxycarbonyloxy]benzoyl]oxy-3-phenylpropanoate has a molecular weight of 539.55 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-[4-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxycarbonyloxy]benzoyl]oxy-3-phenylpropanoate is sourced from PubChem (CID 156684818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).