7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-5-oxo-3-phenylmethoxycyclopentyl]hept-5-enoic acid

C27H36F2O5 — CID 66690839

IUPAC7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-5-oxo-3-phenylmethoxycyclopentyl]hept-5-enoic acid
SMILESCCCCC(F)(F)C(=O)CC[C@H]1[C@H](OCc2ccccc2)CC(=O)[C@@H]1CC=CCCCC(=O)O
InChIInChI=1S/C27H36F2O5/c1-2-3-17-27(28,29)25(31)16-15-22-21(13-9-4-5-10-14-26(32)33)23(30)18-24(22)34-19-20-11-7-6-8-12-20/h4,6-9,11-12,21-22,24H,2-3,5,10,13-19H2,1H3,(H,32,33)/t21-,22-,24-/m1/s1
InChIKeyZYMRWTVQFSFRKB-CQOQZXRMSA-N
MW478.58 g/mol
LogP6.15
Rot. Bonds16

About 7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-5-oxo-3-phenylmethoxycyclopentyl]hept-5-enoic acid

7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-5-oxo-3-phenylmethoxycyclopentyl]hept-5-enoic acid (PubChem CID 66690839) has the molecular formula C27H36F2O5 and a molecular weight of 478.58 g/mol. Its IUPAC name is 7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-5-oxo-3-phenylmethoxycyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-5-oxo-3-phenylmethoxycyclopentyl]hept-5-enoic acid
PubChem CID66690839
Molecular FormulaC27H36F2O5
Molecular Weight478.58 g/mol
Exact Mass478.25
IUPAC Name7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-5-oxo-3-phenylmethoxycyclopentyl]hept-5-enoic acid
SMILESCCCCC(F)(F)C(=O)CC[C@H]1[C@H](OCc2ccccc2)CC(=O)[C@@H]1CC=CCCCC(=O)O
InChIInChI=1S/C27H36F2O5/c1-2-3-17-27(28,29)25(31)16-15-22-21(13-9-4-5-10-14-26(32)33)23(30)18-24(22)34-19-20-11-7-6-8-12-20/h4,6-9,11-12,21-22,24H,2-3,5,10,13-19H2,1H3,(H,32,33)/t21-,22-,24-/m1/s1
InChIKeyZYMRWTVQFSFRKB-CQOQZXRMSA-N
XLogP6.15
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.58
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-5-oxo-3-phenylmethoxycyclopentyl]hept-5-enoic acid?
The IUPAC name of 7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-5-oxo-3-phenylmethoxycyclopentyl]hept-5-enoic acid (CID 66690839) is 7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-5-oxo-3-phenylmethoxycyclopentyl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-5-oxo-3-phenylmethoxycyclopentyl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-5-oxo-3-phenylmethoxycyclopentyl]hept-5-enoic acid is CCCCC(F)(F)C(=O)CC[C@H]1[C@H](OCc2ccccc2)CC(=O)[C@@H]1CC=CCCCC(=O)O.
What is the InChIKey of 7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-5-oxo-3-phenylmethoxycyclopentyl]hept-5-enoic acid?
The InChIKey is ZYMRWTVQFSFRKB-CQOQZXRMSA-N. The full InChI is InChI=1S/C27H36F2O5/c1-2-3-17-27(28,29)25(31)16-15-22-21(13-9-4-5-10-14-26(32)33)23(30)18-24(22)34-19-20-11-7-6-8-12-20/h4,6-9,11-12,21-22,24H,2-3,5,10,13-19H2,1H3,(H,32,33)/t21-,22-,24-/m1/s1.
What are the key properties of 7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-5-oxo-3-phenylmethoxycyclopentyl]hept-5-enoic acid?
7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-5-oxo-3-phenylmethoxycyclopentyl]hept-5-enoic acid has a molecular weight of 478.58 g/mol, XLogP of 6.15, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-5-oxo-3-phenylmethoxycyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 66690839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).