[(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

C28H39FO4 — CID 164673706

IUPAC[(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
SMILESCCOC(=O)C(/C=C(/CF)c1ccc(C(=O)O[C@@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)cc1)(CC)CC
InChIInChI=1S/C28H39FO4/c1-7-28(8-2,25(31)32-9-3)17-21(18-29)19-10-12-20(13-11-19)24(30)33-23-16-22-14-15-27(23,6)26(22,4)5/h10-13,17,22-23H,7-9,14-16,18H2,1-6H3/b21-17-/t22-,23+,27+/m0/s1
InChIKeyMUZSGQZAKFVTHQ-VPSORRNVSA-N
MW458.61 g/mol
LogP6.78
Rot. Bonds9

About [(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

[(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 (PubChem CID 164673706) has the molecular formula C28H39FO4 and a molecular weight of 458.61 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID164673706
Molecular FormulaC28H39FO4
Molecular Weight458.61 g/mol
Exact Mass458.28
IUPAC Name[(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
SMILESCCOC(=O)C(/C=C(/CF)c1ccc(C(=O)O[C@@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)cc1)(CC)CC
InChIInChI=1S/C28H39FO4/c1-7-28(8-2,25(31)32-9-3)17-21(18-29)19-10-12-20(13-11-19)24(30)33-23-16-22-14-15-27(23,6)26(22,4)5/h10-13,17,22-23H,7-9,14-16,18H2,1-6H3/b21-17-/t22-,23+,27+/m0/s1
InChIKeyMUZSGQZAKFVTHQ-VPSORRNVSA-N
XLogP6.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.61
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(-)-Menthyl benzoate
CID 93868
Isobornyl phenylacetate
CID 3656473
Cyclohexanol, 5-methyl-2-(1-methylethyl)-, 1-benzoate, (1R,2S,5R)-rel-
CID 170088
Testosterone benzoate
CID 101474
Bicyclo[2.2.1]heptan-2-ol, 1,3,3-trimethyl-, 2-benzoate
CID 108314
2-((((1S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl)oxy)carbonyl)benzoic acid
CID 3664892
Malayenolide A
CID 10696013
Benzoic acid, 4-(trans-4-pentylcyclohexyl)-, trans-4-propylcyclohexyl ester
CID 175349
2-(((1,3,3-Trimethylbicyclo[2.2.1]hept-2-yl)oxy)carbonyl)benzoic acid
CID 230919
(2R,5R,6R,9Z,13S)-5-[(2S)-1-benzoyloxypropan-2-yl]-13-hydroxy-6,10-dimethyltricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraene-17-carboxylic acid
CID 44291022
[(1S,3R,6S)-3-methyl-2-methylidene-6-propan-2-ylcyclohexyl] benzoate
CID 132566137
3-(Acetyloxy)androst-5-en-17-yl benzoate
CID 288166

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCOC(=O)C(/C=C(/CF)c1ccc(C(=O)O[C@@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)cc1)(CC)CC.
What is the InChIKey of [(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?
The InChIKey is MUZSGQZAKFVTHQ-VPSORRNVSA-N. The full InChI is InChI=1S/C28H39FO4/c1-7-28(8-2,25(31)32-9-3)17-21(18-29)19-10-12-20(13-11-19)24(30)33-23-16-22-14-15-27(23,6)26(22,4)5/h10-13,17,22-23H,7-9,14-16,18H2,1-6H3/b21-17-/t22-,23+,27+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 458.61 g/mol, XLogP of 6.78, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 164673706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).