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

C29H29F2O5- — CID 156684585

IUPAC2,2-difluoro-3-[4-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxy-3-phenylpropanoate
SMILESCC1(Oc2ccc(C(=O)OC(c3ccccc3)C(F)(F)C(=O)[O-])cc2)CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C29H30F2O5/c1-28(15-20-14-22(28)24-19-8-7-18(13-19)23(20)24)36-21-11-9-17(10-12-21)26(32)35-25(29(30,31)27(33)34)16-5-3-2-4-6-16/h2-6,9-12,18-20,22-25H,7-8,13-15H2,1H3,(H,33,34)/p-1
InChIKeyDEMLCBLOZCGDJX-UHFFFAOYSA-M
MW495.54 g/mol
LogP4.81
Rot. Bonds7

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

2,2-difluoro-3-[4-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxy-3-phenylpropanoate (PubChem CID 156684585) has the molecular formula C29H29F2O5- and a molecular weight of 495.54 g/mol. Its IUPAC name is 2,2-difluoro-3-[4-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxy-3-phenylpropanoate.

Molecular Properties

Compound Name2,2-difluoro-3-[4-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxy-3-phenylpropanoate
PubChem CID156684585
Molecular FormulaC29H29F2O5-
Molecular Weight495.54 g/mol
Exact Mass495.20
IUPAC Name2,2-difluoro-3-[4-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxy-3-phenylpropanoate
SMILESCC1(Oc2ccc(C(=O)OC(c3ccccc3)C(F)(F)C(=O)[O-])cc2)CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C29H30F2O5/c1-28(15-20-14-22(28)24-19-8-7-18(13-19)23(20)24)36-21-11-9-17(10-12-21)26(32)35-25(29(30,31)27(33)34)16-5-3-2-4-6-16/h2-6,9-12,18-20,22-25H,7-8,13-15H2,1H3,(H,33,34)/p-1
InChIKeyDEMLCBLOZCGDJX-UHFFFAOYSA-M
XLogP4.81
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', '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)oxy]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)oxy]benzoyl]oxy-3-phenylpropanoate (CID 156684585) is 2,2-difluoro-3-[4-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]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)oxy]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)oxy]benzoyl]oxy-3-phenylpropanoate is CC1(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)oxy]benzoyl]oxy-3-phenylpropanoate?
The InChIKey is DEMLCBLOZCGDJX-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H30F2O5/c1-28(15-20-14-22(28)24-19-8-7-18(13-19)23(20)24)36-21-11-9-17(10-12-21)26(32)35-25(29(30,31)27(33)34)16-5-3-2-4-6-16/h2-6,9-12,18-20,22-25H,7-8,13-15H2,1H3,(H,33,34)/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)oxy]benzoyl]oxy-3-phenylpropanoate?
2,2-difluoro-3-[4-[(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxy-3-phenylpropanoate has a molecular weight of 495.54 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 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)oxy]benzoyl]oxy-3-phenylpropanoate is sourced from PubChem (CID 156684585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).