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

C30H31F2O5- — CID 156684664

IUPAC3-[4-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxy-2,2-difluoro-3-phenylpropanoate
SMILESCCC1(Oc2ccc(C(=O)OC(c3ccccc3)C(F)(F)C(=O)[O-])cc2)CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C30H32F2O5/c1-2-29(16-21-15-23(29)25-20-9-8-19(14-20)24(21)25)37-22-12-10-18(11-13-22)27(33)36-26(30(31,32)28(34)35)17-6-4-3-5-7-17/h3-7,10-13,19-21,23-26H,2,8-9,14-16H2,1H3,(H,34,35)/p-1
InChIKeyCQWKPDDFUXXSBP-UHFFFAOYSA-M
MW509.57 g/mol
LogP5.20
Rot. Bonds8

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

3-[4-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxy-2,2-difluoro-3-phenylpropanoate (PubChem CID 156684664) has the molecular formula C30H31F2O5- and a molecular weight of 509.57 g/mol. Its IUPAC name is 3-[4-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxy-2,2-difluoro-3-phenylpropanoate.

Molecular Properties

Compound Name3-[4-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxy-2,2-difluoro-3-phenylpropanoate
PubChem CID156684664
Molecular FormulaC30H31F2O5-
Molecular Weight509.57 g/mol
Exact Mass509.21
IUPAC Name3-[4-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxy-2,2-difluoro-3-phenylpropanoate
SMILESCCC1(Oc2ccc(C(=O)OC(c3ccccc3)C(F)(F)C(=O)[O-])cc2)CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C30H32F2O5/c1-2-29(16-21-15-23(29)25-20-9-8-19(14-20)24(21)25)37-22-12-10-18(11-13-22)27(33)36-26(30(31,32)28(34)35)17-6-4-3-5-7-17/h3-7,10-13,19-21,23-26H,2,8-9,14-16H2,1H3,(H,34,35)/p-1
InChIKeyCQWKPDDFUXXSBP-UHFFFAOYSA-M
XLogP5.20
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.57
LogP ≤ 55.20
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 3-[4-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxy-2,2-difluoro-3-phenylpropanoate?
The IUPAC name of 3-[4-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxy-2,2-difluoro-3-phenylpropanoate (CID 156684664) is 3-[4-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxy-2,2-difluoro-3-phenylpropanoate.
What is the SMILES notation for 3-[4-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxy-2,2-difluoro-3-phenylpropanoate?
The canonical SMILES for 3-[4-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxy-2,2-difluoro-3-phenylpropanoate is CCC1(Oc2ccc(C(=O)OC(c3ccccc3)C(F)(F)C(=O)[O-])cc2)CC2CC1C1C3CCC(C3)C21.
What is the InChIKey of 3-[4-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxy-2,2-difluoro-3-phenylpropanoate?
The InChIKey is CQWKPDDFUXXSBP-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H32F2O5/c1-2-29(16-21-15-23(29)25-20-9-8-19(14-20)24(21)25)37-22-12-10-18(11-13-22)27(33)36-26(30(31,32)28(34)35)17-6-4-3-5-7-17/h3-7,10-13,19-21,23-26H,2,8-9,14-16H2,1H3,(H,34,35)/p-1.
What are the key properties of 3-[4-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxy-2,2-difluoro-3-phenylpropanoate?
3-[4-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxy-2,2-difluoro-3-phenylpropanoate has a molecular weight of 509.57 g/mol, XLogP of 5.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]benzoyl]oxy-2,2-difluoro-3-phenylpropanoate is sourced from PubChem (CID 156684664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).