benzyl 7-[(1R,2R,3R)-2-(3-ethyl-4,4-difluorooctyl)-5-oxo-3-phenylmethoxycyclopentyl]heptanoate

C36H50F2O4 — CID 146220720

IUPACbenzyl 7-[(1R,2R,3R)-2-(3-ethyl-4,4-difluorooctyl)-5-oxo-3-phenylmethoxycyclopentyl]heptanoate
SMILESCCCCC(F)(F)C(CC)CC[C@H]1[C@H](OCc2ccccc2)CC(=O)[C@@H]1CCCCCCC(=O)OCc1ccccc1
InChIInChI=1S/C36H50F2O4/c1-3-5-24-36(37,38)30(4-2)22-23-32-31(33(39)25-34(32)41-26-28-16-10-8-11-17-28)20-14-6-7-15-21-35(40)42-27-29-18-12-9-13-19-29/h8-13,16-19,30-32,34H,3-7,14-15,20-27H2,1-2H3/t30?,31-,32-,34-/m1/s1
InChIKeyUZDSLKXJDJKSJK-IBTXJGMQSA-N
MW584.79 g/mol
LogP9.49
Rot. Bonds20

About benzyl 7-[(1R,2R,3R)-2-(3-ethyl-4,4-difluorooctyl)-5-oxo-3-phenylmethoxycyclopentyl]heptanoate

benzyl 7-[(1R,2R,3R)-2-(3-ethyl-4,4-difluorooctyl)-5-oxo-3-phenylmethoxycyclopentyl]heptanoate (PubChem CID 146220720) has the molecular formula C36H50F2O4 and a molecular weight of 584.79 g/mol. Its IUPAC name is benzyl 7-[(1R,2R,3R)-2-(3-ethyl-4,4-difluorooctyl)-5-oxo-3-phenylmethoxycyclopentyl]heptanoate.

Molecular Properties

Compound Namebenzyl 7-[(1R,2R,3R)-2-(3-ethyl-4,4-difluorooctyl)-5-oxo-3-phenylmethoxycyclopentyl]heptanoate
PubChem CID146220720
Molecular FormulaC36H50F2O4
Molecular Weight584.79 g/mol
Exact Mass584.37
IUPAC Namebenzyl 7-[(1R,2R,3R)-2-(3-ethyl-4,4-difluorooctyl)-5-oxo-3-phenylmethoxycyclopentyl]heptanoate
SMILESCCCCC(F)(F)C(CC)CC[C@H]1[C@H](OCc2ccccc2)CC(=O)[C@@H]1CCCCCCC(=O)OCc1ccccc1
InChIInChI=1S/C36H50F2O4/c1-3-5-24-36(37,38)30(4-2)22-23-32-31(33(39)25-34(32)41-26-28-16-10-8-11-17-28)20-14-6-7-15-21-35(40)42-27-29-18-12-9-13-19-29/h8-13,16-19,30-32,34H,3-7,14-15,20-27H2,1-2H3/t30?,31-,32-,34-/m1/s1
InChIKeyUZDSLKXJDJKSJK-IBTXJGMQSA-N
XLogP9.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.79
LogP ≤ 59.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl 7-[(1R,2R,3R)-2-(3-ethyl-4,4-difluorooctyl)-5-oxo-3-phenylmethoxycyclopentyl]heptanoate with MolForge

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Related Compounds

benzyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-hydroxyoctyl)-3-methyl-5-oxocyclopentyl]heptanoate
CID 122493459
benzyl 7-[(2S)-2-(4,4-difluoro-2-methyl-3-oxooctyl)-3-(oxan-2-yloxymethyl)-5-oxocyclopentyl]heptanoate
CID 162591381
(4-methoxyphenyl)methyl 7-[(1R,2S,3R)-2-(4,4-difluoro-3-oxooctyl)-3-methyl-5-oxocyclopentyl]heptanoate
CID 158412747
benzyl heptanoate;3-(4,4-difluoro-3-oxooctyl)cyclopentan-1-one;ethane;methanol
CID 143522935
benzyl heptadecanoate
CID 522569
benzyl hexanoate;trifluoromethanesulfonic acid
CID 175173676
benzyl (Z)-9-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-hydroxyoctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]non-7-enoate
CID 139602821
benzyl decanoate;N,N-dimethylmethanamine
CID 175539518
hexyl 7-[(1R,2S)-2-[(3S)-4,4-difluoro-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoate
CID 22796891
benzyl 7-[(2R,4aR,5R,7aR)-2-(1,1-difluoropentyl)-2,6-dihydroxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-5-yl]heptanoate
CID 154951506
benzyl 12-methoxyoctadecanoate
CID 174381311
benzyl 18-(2,5-dioxopyrrolidin-1-yl)octadecanoate
CID 135350418

Frequently Asked Questions

What is the IUPAC name of benzyl 7-[(1R,2R,3R)-2-(3-ethyl-4,4-difluorooctyl)-5-oxo-3-phenylmethoxycyclopentyl]heptanoate?
The IUPAC name of benzyl 7-[(1R,2R,3R)-2-(3-ethyl-4,4-difluorooctyl)-5-oxo-3-phenylmethoxycyclopentyl]heptanoate (CID 146220720) is benzyl 7-[(1R,2R,3R)-2-(3-ethyl-4,4-difluorooctyl)-5-oxo-3-phenylmethoxycyclopentyl]heptanoate.
What is the SMILES notation for benzyl 7-[(1R,2R,3R)-2-(3-ethyl-4,4-difluorooctyl)-5-oxo-3-phenylmethoxycyclopentyl]heptanoate?
The canonical SMILES for benzyl 7-[(1R,2R,3R)-2-(3-ethyl-4,4-difluorooctyl)-5-oxo-3-phenylmethoxycyclopentyl]heptanoate is CCCCC(F)(F)C(CC)CC[C@H]1[C@H](OCc2ccccc2)CC(=O)[C@@H]1CCCCCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 7-[(1R,2R,3R)-2-(3-ethyl-4,4-difluorooctyl)-5-oxo-3-phenylmethoxycyclopentyl]heptanoate?
The InChIKey is UZDSLKXJDJKSJK-IBTXJGMQSA-N. The full InChI is InChI=1S/C36H50F2O4/c1-3-5-24-36(37,38)30(4-2)22-23-32-31(33(39)25-34(32)41-26-28-16-10-8-11-17-28)20-14-6-7-15-21-35(40)42-27-29-18-12-9-13-19-29/h8-13,16-19,30-32,34H,3-7,14-15,20-27H2,1-2H3/t30?,31-,32-,34-/m1/s1.
What are the key properties of benzyl 7-[(1R,2R,3R)-2-(3-ethyl-4,4-difluorooctyl)-5-oxo-3-phenylmethoxycyclopentyl]heptanoate?
benzyl 7-[(1R,2R,3R)-2-(3-ethyl-4,4-difluorooctyl)-5-oxo-3-phenylmethoxycyclopentyl]heptanoate has a molecular weight of 584.79 g/mol, XLogP of 9.49, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-[(1R,2R,3R)-2-(3-ethyl-4,4-difluorooctyl)-5-oxo-3-phenylmethoxycyclopentyl]heptanoate is sourced from PubChem (CID 146220720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).