[(2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(3-fluoro-4-phenylphenyl)propanoate

C25H29FO2 — CID 73214421

IUPAC[(2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(3-fluoro-4-phenylphenyl)propanoate
SMILESCC(C(=O)O[C@@H]1CC2CCC1(C)C2(C)C)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C25H29FO2/c1-16(18-10-11-20(21(26)14-18)17-8-6-5-7-9-17)23(27)28-22-15-19-12-13-25(22,4)24(19,2)3/h5-11,14,16,19,22H,12-13,15H2,1-4H3/t16?,19?,22-,25?/m1/s1
InChIKeyGYYVEITYOMQWAN-UJSFMVIUSA-N
MW380.50 g/mol
LogP6.35
Rot. Bonds4

About [(2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(3-fluoro-4-phenylphenyl)propanoate

[(2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(3-fluoro-4-phenylphenyl)propanoate (PubChem CID 73214421) has the molecular formula C25H29FO2 and a molecular weight of 380.50 g/mol. Its IUPAC name is [(2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(3-fluoro-4-phenylphenyl)propanoate.

Molecular Properties

Compound Name[(2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(3-fluoro-4-phenylphenyl)propanoate
PubChem CID73214421
Molecular FormulaC25H29FO2
Molecular Weight380.50 g/mol
Exact Mass380.22
IUPAC Name[(2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(3-fluoro-4-phenylphenyl)propanoate
SMILESCC(C(=O)O[C@@H]1CC2CCC1(C)C2(C)C)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C25H29FO2/c1-16(18-10-11-20(21(26)14-18)17-8-6-5-7-9-17)23(27)28-22-15-19-12-13-25(22,4)24(19,2)3/h5-11,14,16,19,22H,12-13,15H2,1-4H3/t16?,19?,22-,25?/m1/s1
InChIKeyGYYVEITYOMQWAN-UJSFMVIUSA-N
XLogP6.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.50
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(3-fluoro-4-phenylphenyl)propanoate with MolForge

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Related Compounds

Isobornyl phenylacetate
CID 3656473
1-Phenyl-2-norbornyl acetate
CID 144470
ethyl 2-[(3E)-3-(9H-fluoren-2-ylmethylidene)-6-fluoroinden-1-yl]-2-methylpropanoate
CID 70696949
Ethyl 2-phenylbicyclo(2.2.1)hept-5-ene-2-carboxylate
CID 44152800
Hydrocinnamic acid, bornyl ester
CID 2832696
Ethyl 2-phenylbicyclo[2.2.1]heptane-2-carboxylate
CID 44147433
Ethyl 4-tert-butyl-1-(4-fluorophenyl)cyclohexane-1-carboxylate
CID 102030783
[(2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,2S,4S)-2-fluorobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 134980529
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-[(E)-4-ethoxycarbonyl-4-ethyl-1-fluorohex-2-en-2-yl]benzoate
CID 164673706
1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl 2-fluorobenzoate
CID 2844837
Isopropyl 2-(2-fluoro-[1,1'-biphenyl]-4-yl)propanoate
CID 13293233
trans-(1R,4R)-3-fluoro-4-(4-heptoxyheptyl)-1-(4-phenylphenyl)cyclohexane-1-carboxylic acid
CID 18649618

Frequently Asked Questions

What is the IUPAC name of [(2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(3-fluoro-4-phenylphenyl)propanoate?
The IUPAC name of [(2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(3-fluoro-4-phenylphenyl)propanoate (CID 73214421) is [(2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(3-fluoro-4-phenylphenyl)propanoate.
What is the SMILES notation for [(2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(3-fluoro-4-phenylphenyl)propanoate?
The canonical SMILES for [(2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(3-fluoro-4-phenylphenyl)propanoate is CC(C(=O)O[C@@H]1CC2CCC1(C)C2(C)C)c1ccc(-c2ccccc2)c(F)c1.
What is the InChIKey of [(2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(3-fluoro-4-phenylphenyl)propanoate?
The InChIKey is GYYVEITYOMQWAN-UJSFMVIUSA-N. The full InChI is InChI=1S/C25H29FO2/c1-16(18-10-11-20(21(26)14-18)17-8-6-5-7-9-17)23(27)28-22-15-19-12-13-25(22,4)24(19,2)3/h5-11,14,16,19,22H,12-13,15H2,1-4H3/t16?,19?,22-,25?/m1/s1.
What are the key properties of [(2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(3-fluoro-4-phenylphenyl)propanoate?
[(2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(3-fluoro-4-phenylphenyl)propanoate has a molecular weight of 380.50 g/mol, XLogP of 6.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(3-fluoro-4-phenylphenyl)propanoate is sourced from PubChem (CID 73214421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).